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LaMg3Ga2

Alexandria ALEX

Alex-ID: agm005769232 · Space group: Immm (#71)

Basic Information

Formula
LaMg3Ga2
Alex-ID
agm005769232
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.84
ų
Cell a
4.5725
Å
Cell b
8.7142
Å
Cell c
8.7121
Å
α angle
58.34
°
β angle
74.79
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg3Ga2
La
2.00 · 16.7%
Mg
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.3255
eV/atom
Corrected total energy
-35.4460
eV
Raw total energy
-35.4460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.6221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

La(MgGa)2 Mg

Computed at

2023-08-22 14:43:23.823244

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: agm005769232).

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 agm005769232
data_agm005769232
_cell_length_a     4.57252
_cell_length_b     8.71415
_cell_length_c     8.71215
_cell_angle_alpha  58.34481
_cell_angle_beta   74.78616
_cell_angle_gamma  74.78974
_cell_volume       281.83602
_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 0.86685 0.13288 0.13341 1.00000
  La2 La 0.13315 0.86712 0.86659 1.00000
  Mg1 Mg 0.33690 0.47280 0.85339 1.00000
  Mg2 Mg 0.99981 0.33283 0.66755 1.00000
  Mg3 Mg 0.66280 0.14740 0.52699 1.00000
  Mg4 Mg 0.33720 0.85260 0.47301 1.00000
  Mg5 Mg 0.00019 0.66717 0.33245 1.00000
  Mg6 Mg 0.66310 0.52720 0.14661 1.00000
  Ga1 Ga 0.49993 0.14869 0.85145 1.00000
  Ga2 Ga 0.50007 0.85131 0.14855 1.00000
  Ga3 Ga 0.80035 0.69958 0.69971 1.00000
  Ga4 Ga 0.19965 0.30042 0.30029 1.00000
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