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HEAS Data Platform · Materials Science Database

Sm8Al2Bi

Alexandria ALEX

Alex-ID: agm003533964 · Space group: C2/m (#12)

Basic Information

Formula
Sm8Al2Bi
Alex-ID
agm003533964
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.90
ų
Cell a
4.9822
Å
Cell b
8.0475
Å
Cell c
9.0259
Å
α angle
109.17
°
β angle
106.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Al2Bi
Sm
8.00 · 72.7%
Al
2.00 · 18.2%
Bi
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-51.9424
eV
Raw total energy
-51.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SmAl Sm5Bi3 Sm

Computed at

2022-03-13 16:04:13.837453

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: agm003533964).

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 agm003533964
data_agm003533964
_cell_length_a     4.98216
_cell_length_b     8.04750
_cell_length_c     9.02586
_cell_angle_alpha  109.16803
_cell_angle_beta   106.02125
_cell_angle_gamma  90.00000
_cell_volume       326.90229
_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 0.39498 0.54050 0.78997 1.00000
  Sm2 Sm 0.67649 0.92968 0.35298 1.00000
  Sm3 Sm 0.83366 0.75609 0.66732 1.00000
  Sm4 Sm 0.95474 0.26684 0.90949 1.00000
  Sm5 Sm 0.16634 0.24391 0.33268 1.00000
  Sm6 Sm 0.32351 0.07032 0.64702 1.00000
  Sm7 Sm 0.60502 0.45950 0.21003 1.00000
  Sm8 Sm 0.04526 0.73316 0.09051 1.00000
  Al1 Al 0.78490 0.33061 0.56980 1.00000
  Al2 Al 0.21510 0.66939 0.43020 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
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