La24Ni12O49

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759094 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La24Ni12O49

MP-ID

mp-759094

Elements

Sites

Density

6.9087

g/cm³

Volume

1,159.00

Å³

Cell a

12.3674

Cell b

7.8222

Cell c

13.7909

α Angle

73.50

β Angle

68.97

γ Angle

71.52

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.02	6.3160	7.1	(0,0,2)
23.82	3.7363	17.4	(1,2,2)
23.82	3.7359	17.2	(1,2,0)
23.82	3.7351	17.0	(3,0,0)
23.82	3.7350	17.7	(3,0,2)
28.26	3.1580	34.5	(0,0,4)
31.21	2.8659	71.0	(1,2,4)
31.22	2.8654	71.1	(1,2,-2)
31.22	2.8652	71.4	(3,0,-2)
31.22	2.8651	71.0	(3,0,4)
32.36	2.7662	100.0	(4,2,2)
32.39	2.7640	100.0	(2,-2,0)
42.60	2.1223	13.8	(1,2,6)
42.61	2.1220	13.7	(1,2,-4)
42.61	2.1220	13.5	(3,0,-4)
42.61	2.1219	13.8	(3,0,6)
42.96	2.1053	27.0	(0,0,6)
43.49	2.0809	21.1	(4,2,6)
43.49	2.0807	20.9	(4,2,-2)
43.51	2.0800	21.0	(2,-2,-4)
43.52	2.0798	21.0	(2,-2,4)
46.44	1.9555	50.9	(2,4,2)
46.45	1.9549	50.5	(6,0,2)
52.83	1.7330	2.3	(5,4,4)

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Energy Properties

Formation Energy/atom

-3.03242

eV/atom

Energy/atom

-8.09449

eV/atom

Energy above Hull

0.0530

eV/atom

Uncorrected Energy

-7.3397

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.576

Element Family

Metalloid-Nonmetal

Solute Fraction

0.424

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9510

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9065

J/mol·K

Ω Parameter

1.0122

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0526

smaller = more stable mixing

VEC

4.565

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.783

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

O-rich Multi-Component

Matrix Element

O · 0.576

Related Tasks

Related computation task IDs (1)

aaaebeag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759094

Reference Citation

The crystal structure and related material properties of La24Ni12O49 were obtained from the Materials Project database (MP-ID: mp-759094, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_La24Ni12O49
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.36736389
_cell_length_b   7.82218203
_cell_length_c   13.79091870
_cell_angle_alpha   73.50238562
_cell_angle_beta   68.96844161
_cell_angle_gamma   71.51856076
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La24Ni12O49
_chemical_formula_sum   'La24 Ni12 O49'
_cell_volume   1158.99532622
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.12382100  0.12116400  0.13711600  1.0
  La  La1  1  0.21402600  0.21858500  0.36205100  1.0
  La  La2  1  0.11937100  0.61994800  0.13757700  1.0
  La  La3  1  0.11765300  0.11963600  0.63789900  1.0
  La  La4  1  0.12216900  0.62372100  0.63737300  1.0
  La  La5  1  0.45599600  0.45587300  0.13617000  1.0
  La  La6  1  0.54708000  0.04085500  0.36321300  1.0
  La  La7  1  0.20997300  0.21105300  0.86053200  1.0
  La  La8  1  0.21291600  0.71079400  0.36157800  1.0
  La  La9  1  0.54123800  0.55149000  0.36224200  1.0
  La  La10  1  0.21052000  0.71808000  0.86086800  1.0
  La  La11  1  0.55013000  0.04572000  0.85662500  1.0
  La  La12  1  0.45270400  0.95716500  0.13611900  1.0
  La  La13  1  0.78505500  0.28358800  0.13788500  1.0
  La  La14  1  0.45942600  0.45104600  0.63895600  1.0
  La  La15  1  0.78925500  0.79076500  0.13791500  1.0
  La  La16  1  0.45292000  0.95531400  0.64325500  1.0
  La  La17  1  0.78157800  0.28978000  0.63914200  1.0
  La  La18  1  0.88278900  0.37218400  0.36275600  1.0
  La  La19  1  0.54594900  0.54817800  0.85696600  1.0
  La  La20  1  0.88232600  0.38460300  0.86096900  1.0
  La  La21  1  0.87743900  0.88290900  0.36306900  1.0
  La  La22  1  0.78068400  0.78317700  0.64290100  1.0
  La  La23  1  0.88091600  0.87636600  0.86076700  1.0
  Ni  Ni24  1  0.99866500  0.99964700  0.00163600  1.0
  Ni  Ni25  1  0.99959900  0.49838000  0.00285600  1.0
  Ni  Ni26  1  0.99972000  0.99917600  0.50173700  1.0
  Ni  Ni27  1  0.99919900  0.50005400  0.50203700  1.0
  Ni  Ni28  1  0.33480000  0.33511900  0.99671300  1.0
  Ni  Ni29  1  0.66678900  0.16741000  0.99789600  1.0
  Ni  Ni30  1  0.33147700  0.83606300  0.99804300  1.0
  Ni  Ni31  1  0.33242900  0.33323300  0.50213600  1.0
  Ni  Ni32  1  0.66704700  0.16932100  0.49851900  1.0
  Ni  Ni33  1  0.33247600  0.83391200  0.50127800  1.0
  Ni  Ni34  1  0.66913700  0.66527900  0.99963100  1.0
  Ni  Ni35  1  0.66714900  0.66479100  0.49754500  1.0
  O  O36  1  0.05217900  0.06089400  0.32111400  1.0
  O  O37  1  0.00286400  0.25130200  0.49507000  1.0
  O  O38  1  0.16640000  0.41559400  0.00227200  1.0
  O  O39  1  0.27404200  0.26509400  0.17808800  1.0
  O  O40  1  0.06057500  0.06403800  0.82331500  1.0
  O  O41  1  0.06921500  0.55658200  0.32149500  1.0
  O  O42  1  0.16474100  0.41607800  0.50516500  1.0
  O  O43  1  0.32997800  0.08640600  0.49840900  1.0
  O  O44  1  0.49801100  0.24969000  0.00551000  1.0
  O  O45  1  0.33336800  0.58333300  0.00221900  1.0
  O  O46  1  0.00411200  0.74876200  0.49896100  1.0
  O  O47  1  0.16008100  0.91205500  0.01535100  1.0
  O  O48  1  0.05552400  0.55345200  0.82273300  1.0
  O  O49  1  0.38341500  0.39758400  0.32167600  1.0
  O  O50  1  0.28105300  0.78170500  0.17713700  1.0
  O  O51  1  0.27747200  0.27974900  0.67591500  1.0
  O  O52  1  0.60592900  0.11716900  0.17826300  1.0
  O  O53  1  0.50084800  0.24941800  0.49500600  1.0
  O  O54  1  0.33307500  0.58614300  0.49581400  1.0
  O  O55  1  0.16832300  0.91972700  0.49446900  1.0
  O  O56  1  0.83128600  0.08361700  0.00349200  1.0
  O  O57  1  0.50306400  0.75267300  0.99133300  1.0
  O  O58  1  0.00049600  0.75135100  0.99595400  1.0
  O  O59  1  0.33696300  0.08419600  0.99503200  1.0
  O  O60  1  0.60731800  0.17084900  0.66972800  1.0
  O  O61  1  0.26561700  0.77539500  0.67555400  1.0
  O  O62  1  0.60179400  0.59717400  0.17805500  1.0
  O  O63  1  0.39042300  0.40162700  0.82444200  1.0
  O  O64  1  0.73431800  0.20367600  0.32116800  1.0
  O  O65  1  0.39994900  0.88936500  0.32139100  1.0
  O  O66  1  0.66437600  0.91525900  0.00372600  1.0
  O  O67  1  0.99916600  0.24823900  0.00387400  1.0
  O  O68  1  0.49767800  0.75226700  0.50401000  1.0
  O  O69  1  0.67494100  0.42474400  0.47429300  1.0
  O  O70  1  0.83249800  0.07737300  0.50452700  1.0
  O  O71  1  0.82978400  0.57634600  0.01495600  1.0
  O  O72  1  0.34085900  0.91365200  0.82616000  1.0
  O  O73  1  0.72683300  0.21407700  0.82488800  1.0
  O  O74  1  0.71797900  0.74690400  0.32116700  1.0
  O  O75  1  0.94459700  0.44779400  0.17957200  1.0
  O  O76  1  0.61453200  0.54931500  0.66955400  1.0
  O  O77  1  0.66271000  0.91320200  0.50986800  1.0
  O  O78  1  0.57990900  0.83299300  0.75371400  1.0
  O  O79  1  0.66699100  0.41956700  0.99440700  1.0
  O  O80  1  0.83558900  0.58751300  0.49482800  1.0
  O  O81  1  0.93822000  0.43669300  0.67620700  1.0
  O  O82  1  0.93705800  0.92948800  0.17884700  1.0
  O  O83  1  0.77160700  0.70688800  0.82581000  1.0
  O  O84  1  0.95298100  0.94291100  0.67554600  1.0

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