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Sm5Bi2H

Alexandria ALEX

Alex-ID: agm003470533 · Space group: I4mm (#107)

Basic Information

Formula
Sm5Bi2H
Alex-ID
agm003470533
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
231.19
ų
Cell a
7.1440
Å
Cell b
7.1440
Å
Cell c
6.7866
Å
α angle
121.78
°
β angle
121.78
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Bi2H
Sm
5.00 · 62.5%
Bi
2.00 · 25.0%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
-0.4212
eV/atom
Corrected total energy
-37.9885
eV
Raw total energy
-37.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
7.9051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

Sm5Bi3 Sm SmH2

Computed at

2022-03-23 22:41:41.492818

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: agm003470533).

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 agm003470533
data_agm003470533
_cell_length_a     7.14403
_cell_length_b     7.14405
_cell_length_c     6.78660
_cell_angle_alpha  121.78446
_cell_angle_beta   121.78384
_cell_angle_gamma  89.96258
_cell_volume       231.18536
_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
  Sm1 Sm 0.75284 0.24970 0.00249 1.00000
  Sm2 Sm 0.24960 0.24961 0.00240 1.00000
  Sm3 Sm 0.75280 0.75280 0.00240 1.00000
  Sm4 Sm 0.24969 0.75283 0.00249 1.00000
  Sm5 Sm 0.75508 0.75508 0.51027 1.00000
  Bi1 Bi 0.25102 0.75110 0.50211 1.00000
  Bi2 Bi 0.75110 0.25102 0.50212 1.00000
  H1 H 0.01487 0.01488 0.02972 1.00000
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