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La2SbH3

Alexandria ALEX

Alex-ID: agm005808035 · Space group: C2/m (#12)

Basic Information

Formula
La2SbH3
Alex-ID
agm005808035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.05
ų
Cell a
4.0890
Å
Cell b
8.1579
Å
Cell c
8.2364
Å
α angle
65.10
°
β angle
75.63
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SbH3
La
4.00 · 33.3%
Sb
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.7998
eV/atom
Corrected total energy
-56.9903
eV
Raw total energy
-56.9903
eV

Electronic Structure

Indirect band gap
0.1361
eV
Direct band gap
0.1629
eV
DOS at Fermi level
1.4114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1878_spg12

Decomposition

LaH3 LaSb

Computed at

2023-07-10 00:43:48.226827

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: agm005808035).

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 agm005808035
data_agm005808035
_cell_length_a     4.08897
_cell_length_b     8.15789
_cell_length_c     8.23636
_cell_angle_alpha  65.10466
_cell_angle_beta   75.62738
_cell_angle_gamma  75.48611
_cell_volume       238.05261
_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 0.46434 0.22716 0.84415 1.00000
  La2 La 0.53566 0.77284 0.15585 1.00000
  La3 La 0.84220 0.71398 0.60163 1.00000
  La4 La 0.15780 0.28602 0.39837 1.00000
  Sb1 Sb 0.85491 0.08141 0.20878 1.00000
  Sb2 Sb 0.14509 0.91859 0.79122 1.00000
  H1 H 0.36194 0.53979 0.73633 1.00000
  H2 H 0.97321 0.37512 0.67846 1.00000
  H3 H 0.59505 0.26116 0.54875 1.00000
  H4 H 0.40495 0.73884 0.45125 1.00000
  H5 H 0.02679 0.62488 0.32154 1.00000
  H6 H 0.63806 0.46021 0.26367 1.00000
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