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La5Ga

Alexandria ALEX

Alex-ID: agm005545686 · Space group: C2/m (#12)

Basic Information

Formula
La5Ga
Alex-ID
agm005545686
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.28
ų
Cell a
3.8735
Å
Cell b
9.0212
Å
Cell c
6.5939
Å
α angle
68.38
°
β angle
72.92
°
γ angle
77.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ga
La
5.00 · 83.3%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1707
eV/atom
Corrected total energy
-28.6906
eV
Raw total energy
-28.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
8.4269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

La2Ga La

Computed at

2023-05-29 05:28:32.663919

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: agm005545686).

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 agm005545686
data_agm005545686
_cell_length_a     3.87349
_cell_length_b     9.02123
_cell_length_c     6.59391
_cell_angle_alpha  68.38189
_cell_angle_beta   72.91934
_cell_angle_gamma  77.60280
_cell_volume       203.28487
_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 0.05276 0.97235 0.92214 1.00000
  La2 La 0.69355 0.61186 0.00104 1.00000
  La3 La 0.33550 0.25137 0.07763 1.00000
  La4 La 0.35728 0.81644 0.46899 1.00000
  La5 La 0.03230 0.40451 0.53090 1.00000
  Ga1 Ga 0.69528 0.11015 0.49930 1.00000
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