La18Ni12O41

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867986 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La18Ni12O41

MP-ID

mp-867986

Elements

Sites

Density

6.9338

g/cm³

Volume

924.56

Å³

Cell a

11.8300

Cell b

11.8300

Cell c

7.7894

α Angle

81.02

β Angle

81.02

γ Angle

117.25

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.75	10.1003	2.0	(1,-1,0)
17.56	5.0502	2.1	(2,-2,0)
23.13	3.8456	17.3	(2,1,0)
23.26	3.8237	16.7	(1,0,2)
26.32	3.3859	5.9	(3,0,0)
26.44	3.3710	5.8	(2,-1,2)
26.47	3.3668	21.6	(3,-3,0)
31.82	2.8123	100.0	(4,-1,0)
31.92	2.8038	98.9	(3,-2,2)
32.13	2.7859	64.5	(1,1,-2)
32.71	2.7381	64.9	(2,2,2)
35.55	2.5251	1.5	(4,-4,0)
38.76	2.3234	11.7	(5,-2,0)
38.84	2.3186	11.4	(4,-3,2)
42.10	2.1464	25.4	(4,-2,-2)
42.56	2.1243	25.6	(5,-1,2)
44.87	2.0201	18.1	(5,-5,0)
46.36	1.9586	35.4	(3,3,0)
46.64	1.9475	6.4	(6,-3,0)
46.65	1.9471	34.4	(1,1,4)
46.71	1.9446	6.5	(5,-4,2)
48.67	1.8709	1.6	(5,-3,-2)
49.08	1.8563	1.7	(6,-2,2)
51.01	1.7904	1.3	(3,0,-3)

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Energy Properties

Formation Energy/atom

-2.82356

eV/atom

Energy/atom

-7.90914

eV/atom

Energy above Hull

0.0581

eV/atom

Uncorrected Energy

-7.0830

eV/atom

Volume/atom

13.02

Å³

c/a Ratio

0.6585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.577

Element Family

Metalloid-Nonmetal

Solute Fraction

0.423

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0269

J/mol·K

Ω Parameter

0.9775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0287

smaller = more stable mixing

VEC

4.761

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.142

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8788

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

O-rich Multi-Component

Matrix Element

O · 0.577

Related Tasks

Related computation task IDs (1)

aaaedzmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867986

Reference Citation

The crystal structure and related material properties of La18Ni12O41 were obtained from the Materials Project database (MP-ID: mp-867986, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La18Ni12O41
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.82995319
_cell_length_b   11.82995319
_cell_length_c   7.78940591
_cell_angle_alpha   81.02382514
_cell_angle_beta   81.02382514
_cell_angle_gamma   117.25274695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La18Ni12O41
_chemical_formula_sum   'La18 Ni12 O41'
_cell_volume   924.55939319
_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  0.82582300  0.18312900  0.24001100  1.0
  La  La1  1  0.81568800  0.17565600  0.75911700  1.0
  La  La2  1  0.84851000  0.49068600  0.90953600  1.0
  La  La3  1  0.84089700  0.48256800  0.42377900  1.0
  La  La4  1  0.51034600  0.15202200  0.08950600  1.0
  La  La5  1  0.51819100  0.15777600  0.57545100  1.0
  La  La6  1  0.00228800  0.00228800  0.75256800  1.0
  La  La7  1  0.32633600  0.32633600  0.06621300  1.0
  La  La8  1  0.67768200  0.67768200  0.89324000  1.0
  La  La9  1  0.67571700  0.67571700  0.42458100  1.0
  La  La10  1  0.33191100  0.33191100  0.59230700  1.0
  La  La11  1  0.99827900  0.99827900  0.25530700  1.0
  La  La12  1  0.49068600  0.84851000  0.90953600  1.0
  La  La13  1  0.15777600  0.51819100  0.57545100  1.0
  La  La14  1  0.48256800  0.84089700  0.42377900  1.0
  La  La15  1  0.15202200  0.51034600  0.08950600  1.0
  La  La16  1  0.18312900  0.82582300  0.24001100  1.0
  La  La17  1  0.17565600  0.81568800  0.75911700  1.0
  Ni  Ni18  1  0.93437400  0.73632800  0.58215400  1.0
  Ni  Ni19  1  0.26535100  0.06706100  0.91505200  1.0
  Ni  Ni20  1  0.59628200  0.40212100  0.25081900  1.0
  Ni  Ni21  1  0.59530500  0.40193900  0.75121800  1.0
  Ni  Ni22  1  0.92755200  0.73495300  0.08529200  1.0
  Ni  Ni23  1  0.26429000  0.07040700  0.41772300  1.0
  Ni  Ni24  1  0.73495300  0.92755200  0.08529200  1.0
  Ni  Ni25  1  0.73632800  0.93437400  0.58215400  1.0
  Ni  Ni26  1  0.06706100  0.26535100  0.91505200  1.0
  Ni  Ni27  1  0.40212100  0.59628200  0.25081900  1.0
  Ni  Ni28  1  0.07040700  0.26429000  0.41772300  1.0
  Ni  Ni29  1  0.40193900  0.59530500  0.75121800  1.0
  O  O30  1  0.90871800  0.08683500  0.00141800  1.0
  O  O31  1  0.89431800  0.11610700  0.49737200  1.0
  O  O32  1  0.94252500  0.35354200  0.94715400  1.0
  O  O33  1  0.61148600  0.02099000  0.61990200  1.0
  O  O34  1  0.63861300  0.04835300  0.04870400  1.0
  O  O35  1  0.98390500  0.39478100  0.38077800  1.0
  O  O36  1  0.69209100  0.27789100  0.28489800  1.0
  O  O37  1  0.72308900  0.31346000  0.71754500  1.0
  O  O38  1  0.76173000  0.56380000  0.16719000  1.0
  O  O39  1  0.94075000  0.72300200  0.32874000  1.0
  O  O40  1  0.44266900  0.22110900  0.83376200  1.0
  O  O41  1  0.60301400  0.39724800  0.00980800  1.0
  O  O42  1  0.27801100  0.06013700  0.65290100  1.0
  O  O43  1  0.58468300  0.41945900  0.48912900  1.0
  O  O44  1  0.91911400  0.74795200  0.83830100  1.0
  O  O45  1  0.75440100  0.58029700  0.66794200  1.0
  O  O46  1  0.25294900  0.07741700  0.17952800  1.0
  O  O47  1  0.41797100  0.25252900  0.33027700  1.0
  O  O48  1  0.85267800  0.85267800  0.54221700  1.0
  O  O49  1  0.18807300  0.18807300  0.87980000  1.0
  O  O50  1  0.81839100  0.81839100  0.12567400  1.0
  O  O51  1  0.47261800  0.47261800  0.79368000  1.0
  O  O52  1  0.13805400  0.13805400  0.46593800  1.0
  O  O53  1  0.41945900  0.58468300  0.48912900  1.0
  O  O54  1  0.07741700  0.25294900  0.17952800  1.0
  O  O55  1  0.58029700  0.75440100  0.66794200  1.0
  O  O56  1  0.25252900  0.41797100  0.33027700  1.0
  O  O57  1  0.74795200  0.91911400  0.83830100  1.0
  O  O58  1  0.56380000  0.76173000  0.16719000  1.0
  O  O59  1  0.22110900  0.44266900  0.83376200  1.0
  O  O60  1  0.72300200  0.94075000  0.32874000  1.0
  O  O61  1  0.39724800  0.60301400  0.00980800  1.0
  O  O62  1  0.06013700  0.27801100  0.65290100  1.0
  O  O63  1  0.27789100  0.69209100  0.28489800  1.0
  O  O64  1  0.31346000  0.72308900  0.71754500  1.0
  O  O65  1  0.35354200  0.94252500  0.94715400  1.0
  O  O66  1  0.02099100  0.61148600  0.61990200  1.0
  O  O67  1  0.39478100  0.98390500  0.38077800  1.0
  O  O68  1  0.04835300  0.63861300  0.04870400  1.0
  O  O69  1  0.11610700  0.89431800  0.49737200  1.0
  O  O70  1  0.08683500  0.90871800  0.00141800  1.0

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