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Sm3BiH3

Alexandria ALEX

Alex-ID: agm005402995 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Sm3BiH3
Alex-ID
agm005402995
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
266.12
ų
Cell a
6.4322
Å
Cell b
6.4322
Å
Cell c
6.4322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3BiH3
H
6.00 · 42.9%
Bi
2.00 · 14.3%
Sm
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.6264
eV/atom
Corrected total energy
-64.3113
eV
Raw total energy
-64.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5216
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Sm5Bi3 SmBi SmH2

Computed at

2022-10-04 06:03:05

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: agm005402995).

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 agm005402995
data_agm005402995
_cell_length_a     6.43218
_cell_length_b     6.43218
_cell_length_c     6.43218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.11790
_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 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.25000 0.50000 1.00000
  Sm2 Sm 0.00000 0.75000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.75000 1.00000
  Sm4 Sm 0.75000 0.50000 0.00000 1.00000
  Sm5 Sm 0.50000 0.00000 0.25000 1.00000
  Sm6 Sm 0.25000 0.50000 0.00000 1.00000
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