Basic Information
Formula
LuGa2Ni
MP-ID
mp-1025552
Elements
3
Sites
8
Density
9.2811
g/cm³
Volume
133.51
ų
Cell a
5.3345
Å
Cell b
5.3345
Å
Cell c
6.5861
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
134.57
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 22.56 | 3.9420 | 9.6 | (1,-1,1) |
| 23.41 | 3.8001 | 14.6 | (1,0,0) |
| 27.08 | 3.2930 | 13.1 | (0,0,2) |
| 27.09 | 3.2915 | 9.3 | (1,0,1) |
| 32.72 | 2.7368 | 4.6 | (1,-1,2) |
| 34.96 | 2.5662 | 10.6 | (2,-1,0) |
| 36.09 | 2.4886 | 100.0 | (1,0,2) |
| 36.52 | 2.4604 | 10.2 | (2,-2,0) |
| 37.62 | 2.3911 | 85.5 | (2,-1,1) |
| 39.08 | 2.3048 | 37.7 | (2,-2,1) |
| 43.96 | 2.0598 | 35.3 | (1,1,0) |
| 44.77 | 2.0242 | 12.9 | (2,-1,2) |
| 45.23 | 2.0049 | 23.0 | (1,-1,3) |
| 46.05 | 1.9710 | 3.0 | (2,-2,2) |
| 47.85 | 1.9009 | 4.4 | (1,0,3) |
| 49.96 | 1.8256 | 2.6 | (2,0,1) |
| 52.39 | 1.7463 | 4.3 | (1,1,2) |
| 53.43 | 1.7147 | 2.1 | (3,-2,1) |
| 55.05 | 1.6682 | 12.1 | (2,-1,3) |
| 55.84 | 1.6465 | 8.8 | (0,0,4) |
| 55.87 | 1.6458 | 2.2 | (2,0,2) |
| 56.15 | 1.6381 | 7.3 | (2,-2,3) |
| 58.43 | 1.5794 | 5.2 | (3,-1,0) |
| 59.10 | 1.5632 | 4.0 | (3,-2,2) |
Energy Properties
Formation Energy/atom
-0.65379
eV/atom
Energy/atom
-4.74330
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.7433
eV/atom
Volume/atom
16.69
ų
c/a Ratio
1.2346
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
103.459
GPa
GVRH
57.495
GPa
Young's Modulus E
145.527
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.799
Vickers Hardness Est.
7.762
GPa
Ductility
Brittle
Anisotropy
0.632
Lame λ
65.129
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6320
Homogeneous Poisson ν
0.2660
Debye Temperature
398.2
K
Sound Velocity
2,768.3
m/s
Homogeneity
0.2660
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025552
Reference Citation
The crystal structure and related material properties of LuGa2Ni were obtained from the Materials Project database (MP-ID: mp-1025552, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LuGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33445873
_cell_length_b 5.33445873
_cell_length_c 6.58607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.57209970
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGa2Ni
_chemical_formula_sum 'Lu2 Ga4 Ni2'
_cell_volume 133.50930051
_cell_formula_units_Z 2
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
Lu Lu0 1 0.57514200 0.42485800 0.25000000 1.0
Lu Lu1 1 0.42485800 0.57514200 0.75000000 1.0
Ga Ga2 1 0.86070200 0.13929800 0.05260700 1.0
Ga Ga3 1 0.13929800 0.86070200 0.94739300 1.0
Ga Ga4 1 0.13929800 0.86070200 0.55260700 1.0
Ga Ga5 1 0.86070200 0.13929800 0.44739300 1.0
Ni Ni6 1 0.29205400 0.70794600 0.25000000 1.0
Ni Ni7 1 0.70794600 0.29205400 0.75000000 1.0
