Basic Information
Formula
LaGa6
MP-ID
mp-644739
Elements
2
Sites
14
Density
6.5457
g/cm³
Volume
282.73
ų
Cell a
6.0606
Å
Cell b
6.0606
Å
Cell c
7.6973
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.50 | 7.6973 | 20.7 | (0,0,1) |
| 23.11 | 3.8487 | 2.6 | (0,0,2) |
| 23.76 | 3.7443 | 4.2 | (1,-1,1) |
| 23.76 | 3.7443 | 4.2 | (1,1,-1) |
| 23.76 | 3.7443 | 4.2 | (1,-1,-1) |
| 23.76 | 3.7442 | 4.2 | (1,1,1) |
| 31.24 | 2.8635 | 30.0 | (1,1,-2) |
| 31.24 | 2.8635 | 30.1 | (1,-1,2) |
| 31.24 | 2.8634 | 30.0 | (1,-1,-2) |
| 31.24 | 2.8634 | 30.0 | (1,1,2) |
| 31.73 | 2.8197 | 99.8 | (0,2,-1) |
| 31.73 | 2.8197 | 100.0 | (2,0,-1) |
| 31.73 | 2.8196 | 99.8 | (2,0,1) |
| 31.74 | 2.8196 | 100.0 | (0,2,1) |
| 34.97 | 2.5658 | 44.7 | (0,0,3) |
| 35.10 | 2.5565 | 5.2 | (1,-2,1) |
| 35.10 | 2.5565 | 5.1 | (1,2,-1) |
| 35.10 | 2.5565 | 5.1 | (2,-1,1) |
| 35.10 | 2.5565 | 5.2 | (2,1,-1) |
| 35.10 | 2.5565 | 5.1 | (2,-1,-1) |
| 35.10 | 2.5565 | 5.1 | (1,-2,-1) |
| 35.10 | 2.5565 | 5.2 | (2,1,1) |
| 35.10 | 2.5565 | 5.1 | (1,2,1) |
| 37.78 | 2.3809 | 14.2 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.41435
eV/atom
Energy/atom
-14.47170
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4717
eV/atom
Volume/atom
20.19
ų
c/a Ratio
1.2701
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
59.389
GPa
GVRH
45.523
GPa
Young's Modulus E
108.776
GPa
Poisson Ratio ν
0.195
Pugh Ratio K/G
1.305
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.395
Lame λ
29.040
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.704
Family
Binary Alloy
Matrix Element
Ga · 0.857
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644739
Reference Citation
The crystal structure and related material properties of LaGa6 were obtained from the Materials Project database (MP-ID: mp-644739, 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_LaGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06056003
_cell_length_b 6.06055065
_cell_length_c 7.69733138
_cell_angle_alpha 90.00237687
_cell_angle_beta 90.00048915
_cell_angle_gamma 90.00043147
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa6
_chemical_formula_sum 'La2 Ga12'
_cell_volume 282.72552951
_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
La La0 1 0.00001312 0.49998192 -0.00000208 1.0
La La1 1 0.50001532 -0.00002266 -0.00000420 1.0
Ga Ga2 1 0.50000540 0.49999015 0.16088011 1.0
Ga Ga3 1 0.00001597 -0.00004308 0.83912317 1.0
Ga Ga4 1 0.49998489 0.49997545 0.83903385 1.0
Ga Ga5 1 0.00004083 0.00003927 0.16098023 1.0
Ga Ga6 1 0.21752838 0.71750565 0.34411485 1.0
Ga Ga7 1 0.78240717 0.28253205 0.34415201 1.0
Ga Ga8 1 0.71760610 0.21745497 0.65592347 1.0
Ga Ga9 1 0.28248567 0.78249196 0.65588258 1.0
Ga Ga10 1 0.21759080 0.28234523 0.65592005 1.0
Ga Ga11 1 0.78248841 0.71750017 0.65583154 1.0
Ga Ga12 1 0.71738460 0.78257159 0.34407332 1.0
Ga Ga13 1 0.28243533 0.21767633 0.34409411 1.0
