Navigation

HEAS Data Platform · Materials Science Database

La2(AsH3)3

Alexandria ALEX

Alex-ID: agm006196342 · Space group: P1 (#1)

Basic Information

Formula
La2(AsH3)3
Alex-ID
agm006196342
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.16
ų
Cell a
8.2322
Å
Cell b
8.1877
Å
Cell c
6.4708
Å
α angle
69.39
°
β angle
112.69
°
γ angle
151.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(AsH3)3
La
2.00 · 14.3%
As
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-57.6989
eV
Raw total energy
-57.6989
eV

Electronic Structure

Indirect band gap
0.8358
eV
Direct band gap
0.9129
eV
DOS at Fermi level
-0.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1260_spg1

Decomposition

AsH9 LaAs

Computed at

2024-02-01 17:18:38

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: agm006196342).

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 agm006196342
data_agm006196342
_cell_length_a     8.23218
_cell_length_b     8.18770
_cell_length_c     6.47082
_cell_angle_alpha  69.39081
_cell_angle_beta   112.69053
_cell_angle_gamma  151.13449
_cell_volume       194.15933
_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 0.37133 0.72911 0.93465 1.00000
  La2 La 0.76500 0.41734 0.16026 1.00000
  As1 As 0.41716 0.73678 0.47048 1.00000
  As2 As 0.05726 0.06289 0.03567 1.00000
  As3 As 0.72953 0.40379 0.63791 1.00000
  H1 H 0.49979 0.64383 0.42169 1.00000
  H2 H 0.79015 0.12211 0.47294 1.00000
  H3 H 0.26690 0.88337 0.01533 1.00000
  H4 H 0.39829 0.01351 0.59290 1.00000
  H5 H 0.99300 0.99731 0.51807 1.00000
  H6 H 0.35910 0.30562 0.23373 1.00000
  H7 H 0.17698 0.12248 0.55017 1.00000
  H8 H 0.87456 0.26327 0.09147 1.00000
  H9 H 0.30093 0.29858 0.86472 1.00000
Get direct link