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HEAS Data Platform · Materials Science Database

Sm12Bi3H5

Alexandria ALEX

Alex-ID: agm001255331 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sm12Bi3H5
Alex-ID
agm001255331
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,091.24
ų
Cell a
13.9533
Å
Cell b
13.9533
Å
Cell c
13.9533
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Bi3H5
Bi
12.00 · 15.0%
H
20.00 · 25.0%
Sm
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
-0.3647
eV/atom
Corrected total energy
-367.2735
eV
Raw total energy
-367.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
69.6837
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

Sm5Bi3 Sm SmH2

Computed at

2021-07-04 07:34:49.977277

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: agm001255331).

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 agm001255331
data_agm001255331
_cell_length_a     13.95326
_cell_length_b     13.95326
_cell_length_c     13.95326
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2091.24427
_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
  Bi1 Bi 0.75000 0.37500 0.12500 1.00000
  Bi2 Bi 0.87500 0.75000 0.12500 1.00000
  Bi3 Bi 0.37500 0.75000 0.62500 1.00000
  Bi4 Bi 0.25000 0.12500 0.37500 1.00000
  Bi5 Bi 0.87500 0.12500 0.25000 1.00000
  Bi6 Bi 0.37500 0.62500 0.25000 1.00000
  Bi7 Bi 0.62500 0.37500 0.75000 1.00000
  Bi8 Bi 0.12500 0.87500 0.75000 1.00000
  Bi9 Bi 0.75000 0.87500 0.62500 1.00000
  Bi10 Bi 0.62500 0.25000 0.37500 1.00000
  Bi11 Bi 0.12500 0.25000 0.87500 1.00000
  Bi12 Bi 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  Sm1 Sm 0.70426 0.10777 0.01071 1.00000
  Sm2 Sm 0.30645 0.51071 0.40294 1.00000
  Sm3 Sm 0.98929 0.39223 0.29574 1.00000
  Sm4 Sm 0.51071 0.20426 0.10777 1.00000
  Sm5 Sm 0.59648 0.70426 0.69355 1.00000
  Sm6 Sm 0.98929 0.59706 0.19355 1.00000
  Sm7 Sm 0.30645 0.79574 0.40352 1.00000
  Sm8 Sm 0.09706 0.90352 0.10777 1.00000
  Sm9 Sm 0.59706 0.98929 0.69355 1.00000
  Sm10 Sm 0.70426 0.59648 0.19355 1.00000
  Sm11 Sm 0.79574 0.48929 0.39223 1.00000
  Sm12 Sm 0.80645 0.90294 0.01071 1.00000
  Sm13 Sm 0.10777 0.70426 0.51071 1.00000
  Sm14 Sm 0.39223 0.40294 0.09648 1.00000
  Sm15 Sm 0.09648 0.90294 0.39223 1.00000
  Sm16 Sm 0.40352 0.10777 0.59706 1.00000
  Sm17 Sm 0.09648 0.19355 0.20426 1.00000
  Sm18 Sm 0.48929 0.69355 0.09706 1.00000
  Sm19 Sm 0.80645 0.90352 0.29574 1.00000
  Sm20 Sm 0.10777 0.40352 0.09706 1.00000
  Sm21 Sm 0.39223 0.98929 0.79574 1.00000
  Sm22 Sm 0.59706 0.60777 0.40352 1.00000
  Sm23 Sm 0.90294 0.80645 0.51071 1.00000
  Sm24 Sm 0.79574 0.30645 0.90352 1.00000
  Sm25 Sm 0.40294 0.39223 0.59648 1.00000
  Sm26 Sm 0.09706 0.19355 0.48929 1.00000
  Sm27 Sm 0.20426 0.69355 0.09648 1.00000
  Sm28 Sm 0.19355 0.09648 0.70426 1.00000
  Sm29 Sm 0.60777 0.01071 0.20426 1.00000
  Sm30 Sm 0.89223 0.59648 0.90294 1.00000
  Sm31 Sm 0.51071 0.30645 0.90294 1.00000
  Sm32 Sm 0.59648 0.89223 0.40294 1.00000
  Sm33 Sm 0.90352 0.80645 0.79574 1.00000
  Sm34 Sm 0.90352 0.09706 0.60777 1.00000
  Sm35 Sm 0.89223 0.29574 0.48929 1.00000
  Sm36 Sm 0.19355 0.09706 0.98929 1.00000
  Sm37 Sm 0.60777 0.59706 0.90352 1.00000
  Sm38 Sm 0.40294 0.01071 0.30645 1.00000
  Sm39 Sm 0.29574 0.40352 0.80645 1.00000
  Sm40 Sm 0.20426 0.51071 0.60777 1.00000
  Sm41 Sm 0.90294 0.09648 0.89223 1.00000
  Sm42 Sm 0.69355 0.20426 0.59648 1.00000
  Sm43 Sm 0.48929 0.79574 0.89223 1.00000
  Sm44 Sm 0.01071 0.40294 0.80645 1.00000
  Sm45 Sm 0.40352 0.29574 0.30645 1.00000
  Sm46 Sm 0.01071 0.60777 0.70426 1.00000
  Sm47 Sm 0.69355 0.48929 0.59706 1.00000
  Sm48 Sm 0.29574 0.89223 0.98929 1.00000
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