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LaAsH

Alexandria ALEX

Alex-ID: agm003600829 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaAsH
Alex-ID
agm003600829
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.08
ų
Cell a
4.2790
Å
Cell b
5.7802
Å
Cell c
6.1442
Å
α angle
96.69
°
β angle
69.61
°
γ angle
68.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAsH
La
2.00 · 33.3%
As
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.9356
eV/atom
Corrected total energy
-31.2469
eV
Raw total energy
-31.2469
eV

Electronic Structure

Indirect band gap
0.2733
eV
Direct band gap
0.4949
eV
DOS at Fermi level
0.0939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

AsH9 La2AsH3 LaAs

Computed at

2022-03-07 02:51:44.205111

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: agm003600829).

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 agm003600829
data_agm003600829
_cell_length_a     4.27902
_cell_length_b     5.78023
_cell_length_c     6.14423
_cell_angle_alpha  96.69182
_cell_angle_beta   69.60711
_cell_angle_gamma  68.37642
_cell_volume       127.08104
_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 0.14905 0.95203 0.70116 1.00000
  La2 La 0.21060 0.33683 0.19486 1.00000
  As1 As 0.49751 0.35172 0.60696 1.00000
  As2 As 0.86202 0.93713 0.28913 1.00000
  H1 H 0.55752 0.95786 0.87801 1.00000
  H2 H 0.80207 0.33093 0.01809 1.00000
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