Navigation

HEAS Data Platform · Materials Science Database

La8Ni4O17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752599 · Space group: P1 (#1)

Basic Information

Formula
La8Ni4O17
MP-ID
mp-752599
Elements
3
Sites
29
Density
6.9960
g/cm³
Volume
384.04
ų
Cell a
6.9027
Å
Cell b
7.7938
Å
Cell c
8.7409
Å
α Angle
63.09
°
β Angle
67.60
°
γ Angle
73.43
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.01 6.3219 3.2 (1,0,0)
23.89 3.7248 16.9 (1,0,2)
23.89 3.7248 18.3 (1,2,1)
23.90 3.7239 16.1 (0,0,2)
23.90 3.7231 14.6 (0,2,1)
28.23 3.1609 34.1 (2,0,0)
31.25 2.8623 77.4 (2,2,1)
31.25 2.8620 78.3 (2,0,2)
31.27 2.8608 78.7 (1,0,-2)
31.27 2.8601 79.9 (1,-2,-1)
32.37 2.7661 100.0 (1,2,3)
32.62 2.7452 99.0 (0,2,-1)
35.43 2.5333 1.2 (0,2,3)
35.66 2.5178 1.1 (1,-2,1)
42.61 2.1220 11.0 (3,2,1)
42.61 2.1217 10.0 (3,0,2)
42.63 2.1209 9.7 (2,0,-2)
42.64 2.1205 9.5 (2,-2,-1)
42.92 2.1073 33.3 (3,0,0)
43.45 2.0825 21.5 (3,2,3)
43.49 2.0807 20.9 (1,-2,-3)
43.67 2.0729 21.4 (2,2,-1)
43.68 2.0724 20.8 (2,-2,1)
46.61 1.9486 51.3 (1,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-2.96972
eV/atom
Energy/atom
-8.02916
eV/atom
Energy above Hull
0.0556
eV/atom
Uncorrected Energy
-7.2760
eV/atom
Volume/atom
13.24
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015620
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.586
Element Family
Metalloid-Nonmetal
Solute Fraction
0.414
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9416
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8284
J/mol·K
Ω Parameter
1.0280
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.538%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0487
smaller = more stable mixing
VEC
4.552
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.566
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8571
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.535
Family
O-rich Multi-Component
Matrix Element
O · 0.586

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752599
Reference Citation

The crystal structure and related material properties of La8Ni4O17 were obtained from the Materials Project database (MP-ID: mp-752599, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_La8Ni4O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90271652
_cell_length_b   7.79377253
_cell_length_c   8.74090403
_cell_angle_alpha   63.09052097
_cell_angle_beta   67.59657928
_cell_angle_gamma   73.43279466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Ni4O17
_chemical_formula_sum   'La8 Ni4 O17'
_cell_volume   384.04238603
_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  0.71700500  0.90950100  0.82785800  1.0
  La  La1  1  0.70730100  0.41028800  0.82454700  1.0
  La  La2  1  0.27981700  0.83774100  0.67327900  1.0
  La  La3  1  0.27453200  0.33644100  0.68155700  1.0
  La  La4  1  0.72376200  0.66068800  0.31331300  1.0
  La  La5  1  0.71307800  0.16271000  0.32168100  1.0
  La  La6  1  0.28584800  0.09072500  0.17693700  1.0
  La  La7  1  0.28859800  0.58332900  0.18633100  1.0
  Ni  Ni8  1  0.99505100  0.24797600  0.50500300  1.0
  Ni  Ni9  1  0.99270800  0.75114500  0.50095600  1.0
  Ni  Ni10  1  0.00052100  0.99701400  0.00170300  1.0
  Ni  Ni11  1  0.00547800  0.50452300  0.99362400  1.0
  O  O12  1  0.34142800  0.98058900  0.91793700  1.0
  O  O13  1  0.34290200  0.47616400  0.84542800  1.0
  O  O14  1  0.96931300  0.12969700  0.76066800  1.0
  O  O15  1  0.97119900  0.62794800  0.75372800  1.0
  O  O16  1  0.65773700  0.29602600  0.57495200  1.0
  O  O17  1  0.65375600  0.79165000  0.58695800  1.0
  O  O18  1  0.01029600  0.99799000  0.49925600  1.0
  O  O19  1  0.34368100  0.17225200  0.48137500  1.0
  O  O20  1  0.34147400  0.70988100  0.41293000  1.0
  O  O21  1  0.01101700  0.50045700  0.49128700  1.0
  O  O22  1  0.00966700  0.37021500  0.24714800  1.0
  O  O23  1  0.66301000  0.98015100  0.08749100  1.0
  O  O24  1  0.49173800  0.31443600  0.12691200  1.0
  O  O25  1  0.66453300  0.60086100  0.08776700  1.0
  O  O26  1  0.98337200  0.88041900  0.25515600  1.0
  O  O27  1  0.05403700  0.74158800  0.99003400  1.0
  O  O28  1  0.97499000  0.25411300  0.00722000  1.0
Get direct link