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La4Mg2Ga

Alexandria ALEX

Alex-ID: agm006011925 · Space group: R-3m (#166)

Basic Information

Formula
La4Mg2Ga
Alex-ID
agm006011925
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.93
ų
Cell a
5.4506
Å
Cell b
5.4506
Å
Cell c
9.3280
Å
α angle
73.01
°
β angle
73.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Mg2Ga
La
4.00 · 57.1%
Mg
2.00 · 28.6%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.0713
eV/atom
Corrected total energy
-26.4272
eV
Raw total energy
-26.4272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7635
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

LaMg La2Ga

Computed at

2023-10-13 18:41:19

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006011925).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006011925
data_agm006011925
_cell_length_a     5.45064
_cell_length_b     5.45064
_cell_length_c     9.32804
_cell_angle_alpha  73.01243
_cell_angle_beta   73.01242
_cell_angle_gamma  59.99998
_cell_volume       225.93262
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.87371 0.87371 0.37887 1.00000
  La2 La 0.12629 0.12629 0.62113 1.00000
  La3 La 0.62157 0.62157 0.13529 1.00000
  La4 La 0.37843 0.37843 0.86471 1.00000
  Mg1 Mg 0.74673 0.74673 0.75982 1.00000
  Mg2 Mg 0.25327 0.25327 0.24018 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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