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LaGa2H7

Alexandria ALEX

Alex-ID: agm006201136 · Space group: P1 (#1)

Basic Information

Formula
LaGa2H7
Alex-ID
agm006201136
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.19
ų
Cell a
6.3992
Å
Cell b
6.3891
Å
Cell c
6.3050
Å
α angle
138.38
°
β angle
39.09
°
γ angle
122.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
La
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.2151
eV/atom
Corrected total energy
-35.8148
eV
Raw total energy
-35.8148
eV

Electronic Structure

Indirect band gap
0.0979
eV
Direct band gap
0.3577
eV
DOS at Fermi level
0.1291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_605_spg12

Decomposition

LaH3 La(GaH4)3 La(GaH)2

Computed at

2023-11-18 15:17:32

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: agm006201136).

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 agm006201136
data_agm006201136
_cell_length_a     6.39921
_cell_length_b     6.38909
_cell_length_c     6.30503
_cell_angle_alpha  138.38339
_cell_angle_beta   39.09312
_cell_angle_gamma  122.02036
_cell_volume       107.18568
_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
  H1 H 0.92783 0.00518 0.44055 1.00000
  H2 H 0.93653 0.80326 0.62824 1.00000
  H3 H 0.58279 0.40548 0.63191 1.00000
  H4 H 0.21319 0.11303 0.90690 1.00000
  H5 H 0.44782 0.68247 0.65441 1.00000
  H6 H 0.43560 0.28844 0.23652 1.00000
  H7 H 0.82065 0.60035 0.93973 1.00000
  Ga1 Ga 0.25423 0.03410 0.05666 1.00000
  Ga2 Ga 0.59759 0.76380 0.03070 1.00000
  La1 La 0.01616 0.36129 0.94253 1.00000
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