Basic Information
Formula
LaGaNi
MP-ID
mp-637926
Elements
3
Sites
12
Density
7.0902
g/cm³
Volume
250.43
ų
Cell a
7.6549
Å
Cell b
5.5819
Å
Cell c
6.4228
Å
α Angle
65.86
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.07 | 4.6536 | 13.8 | (1,0,1) |
| 23.24 | 3.8275 | 4.3 | (2,0,0) |
| 27.84 | 3.2046 | 21.3 | (2,0,1) |
| 29.19 | 3.0599 | 44.4 | (2,1,0) |
| 29.42 | 3.0357 | 55.9 | (2,1,1) |
| 29.92 | 2.9865 | 39.7 | (1,1,-1) |
| 30.50 | 2.9305 | 17.1 | (0,0,2) |
| 30.61 | 2.9204 | 54.1 | (1,1,2) |
| 32.08 | 2.7898 | 32.8 | (0,2,1) |
| 32.72 | 2.7368 | 73.9 | (1,0,2) |
| 34.21 | 2.6212 | 1.1 | (1,2,1) |
| 35.24 | 2.5468 | 28.5 | (0,2,0) |
| 36.04 | 2.4921 | 11.8 | (0,2,2) |
| 36.31 | 2.4745 | 8.6 | (2,1,-1) |
| 36.89 | 2.4365 | 5.5 | (2,1,2) |
| 37.21 | 2.4166 | 48.6 | (1,2,0) |
| 37.97 | 2.3697 | 40.4 | (1,2,2) |
| 38.48 | 2.3395 | 100.0 | (3,0,1) |
| 38.70 | 2.3268 | 9.9 | (2,0,2) |
| 39.50 | 2.2814 | 5.4 | (3,1,0) |
| 39.68 | 2.2713 | 9.3 | (3,1,1) |
| 39.99 | 2.2545 | 68.4 | (2,2,1) |
| 42.64 | 2.1203 | 1.1 | (2,2,0) |
| 43.08 | 2.0996 | 36.6 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.42090
eV/atom
Energy/atom
-5.00231
eV/atom
Energy above Hull
0.1664
eV/atom
Uncorrected Energy
-5.0023
eV/atom
Volume/atom
20.87
ų
c/a Ratio
0.8390
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.319
Family
La-rich Multi-Component
Matrix Element
La · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-637926
Reference Citation
The crystal structure and related material properties of LaGaNi were obtained from the Materials Project database (MP-ID: mp-637926, 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
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Raw CIF Data
# generated using pymatgen
data_LaGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65490700
_cell_length_b 5.58185800
_cell_length_c 6.42274563
_cell_angle_alpha 65.85772341
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaNi
_chemical_formula_sum 'La4 Ga4 Ni4'
_cell_volume 250.43085182
_cell_formula_units_Z 4
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 0.90217000 0.17943500 0.65152800 1.0
La La1 1 0.40217000 0.32056500 0.34847200 1.0
La La2 1 0.59783000 0.67943500 0.65152800 1.0
La La3 1 0.09783000 0.82056500 0.34847200 1.0
Ga Ga4 1 0.75428700 0.68400900 0.11722700 1.0
Ga Ga5 1 0.25428700 0.81599100 0.88277300 1.0
Ga Ga6 1 0.24571300 0.31599100 0.88277300 1.0
Ga Ga7 1 0.74571300 0.18400900 0.11722700 1.0
Ni Ni8 1 0.04007300 0.37954700 0.18821400 1.0
Ni Ni9 1 0.45992700 0.87954700 0.18821400 1.0
Ni Ni10 1 0.54007300 0.12045300 0.81178600 1.0
Ni Ni11 1 0.95992700 0.62045300 0.81178600 1.0
