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La5Sb5H2

Alexandria ALEX

Alex-ID: agm003374069 · Space group: C2/m (#12)

Basic Information

Formula
La5Sb5H2
Alex-ID
agm003374069
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.79
ų
Cell a
4.4602
Å
Cell b
8.0175
Å
Cell c
12.1586
Å
α angle
119.19
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sb5H2
La
5.00 · 41.7%
Sb
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.8645
eV/atom
Corrected total energy
-62.1028
eV
Raw total energy
-62.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.2089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

LaH3 LaSb2 LaSb

Computed at

2022-02-08 18:15:47.548553

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: agm003374069).

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 agm003374069
data_agm003374069
_cell_length_a     4.46022
_cell_length_b     8.01749
_cell_length_c     12.15861
_cell_angle_alpha  119.18922
_cell_angle_beta   90.00000
_cell_angle_gamma  106.15017
_cell_volume       359.79498
_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 0.09949 0.19897 0.41076 1.00000
  La2 La 0.67858 0.35717 0.78495 1.00000
  La3 La 0.32142 0.64283 0.21505 1.00000
  La4 La 0.90051 0.80103 0.58924 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.65761 0.31521 0.03524 1.00000
  Sb3 Sb 0.69103 0.38206 0.29830 1.00000
  Sb4 Sb 0.30897 0.61794 0.70170 1.00000
  Sb5 Sb 0.34239 0.68479 0.96476 1.00000
  H1 H 0.07816 0.15633 0.75753 1.00000
  H2 H 0.92184 0.84367 0.24247 1.00000
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