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La3Ga

Alexandria ALEX

Alex-ID: agm003296756 · Space group: P2_1/m (#11)

Basic Information

Formula
La3Ga
Alex-ID
agm003296756
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
249.30
ų
Cell a
5.0116
Å
Cell b
7.0272
Å
Cell c
7.1342
Å
α angle
97.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ga
La
6.00 · 75.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.2736
eV/atom
Corrected total energy
-37.8123
eV
Raw total energy
-37.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
9.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_44_spg11

Decomposition

La2Ga La

Computed at

2022-01-17 09:48:39.621480

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: agm003296756).

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 agm003296756
data_agm003296756
_cell_length_a     5.01163
_cell_length_b     7.02723
_cell_length_c     7.13417
_cell_angle_alpha  97.13459
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.30495
_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 0.25000 0.58354 0.80333 1.00000
  La2 La 0.75000 0.88505 0.10650 1.00000
  La3 La 0.75000 0.41646 0.19667 1.00000
  La4 La 0.25000 0.11495 0.89350 1.00000
  La5 La 0.25000 0.19056 0.42706 1.00000
  La6 La 0.75000 0.80944 0.57294 1.00000
  Ga1 Ga 0.25000 0.68706 0.30590 1.00000
  Ga2 Ga 0.75000 0.31294 0.69410 1.00000
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