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Sm3Bi2As

Alexandria ALEX

Alex-ID: agm005759212 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3Bi2As
Alex-ID
agm005759212
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.87
ų
Cell a
4.4536
Å
Cell b
4.4536
Å
Cell c
9.9334
Å
α angle
102.95
°
β angle
102.95
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Bi2As
Sm
3.00 · 50.0%
Bi
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.0815
eV/atom
Corrected total energy
-33.0709
eV
Raw total energy
-33.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
0.8428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

SmBi SmAs

Computed at

2023-08-26 18:27:10.328267

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: agm005759212).

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 agm005759212
data_agm005759212
_cell_length_a     4.45362
_cell_length_b     4.45362
_cell_length_c     9.93342
_cell_angle_alpha  102.95246
_cell_angle_beta   102.95177
_cell_angle_gamma  90.00830
_cell_volume       186.86512
_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 0.93412 0.93588 0.87397 1.00000
  Sm2 Sm 0.27762 0.27900 0.56069 1.00000
  Sm3 Sm 0.59090 0.59226 0.18723 1.00000
  Bi1 Bi 0.10341 0.10468 0.21220 1.00000
  Bi2 Bi 0.76517 0.76645 0.53571 1.00000
  As1 As 0.43415 0.43586 0.87396 1.00000
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