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Sm10(GeBi)3

Alexandria ALEX

Alex-ID: agm005668289 · Space group: P-62m (#189)

Basic Information

Formula
Sm10(GeBi)3
Alex-ID
agm005668289
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
467.42
ų
Cell a
6.5496
Å
Cell b
9.0779
Å
Cell c
9.0779
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10(GeBi)3
Sm
10.00 · 62.5%
Ge
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.7222
eV/atom
Corrected total energy
-84.2861
eV
Raw total energy
-84.2861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Sm5Ge3 Sm5Bi3

Computed at

2023-06-19 14:46:36.703560

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: agm005668289).

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 agm005668289
data_agm005668289
_cell_length_a     6.54957
_cell_length_b     9.07786
_cell_length_c     9.07786
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.42309
_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 0.26138 0.66667 0.33333 1.00000
  Sm2 Sm 0.26138 0.33333 0.66667 1.00000
  Sm3 Sm 0.73862 0.33333 0.66667 1.00000
  Sm4 Sm 0.73862 0.66667 0.33333 1.00000
  Sm5 Sm 0.50000 1.00000 0.75629 1.00000
  Sm6 Sm 0.50000 0.75629 1.00000 1.00000
  Sm7 Sm 0.50000 0.24371 0.24371 1.00000
  Sm8 Sm 0.00000 0.00000 0.24226 1.00000
  Sm9 Sm 0.00000 0.24226 0.00000 1.00000
  Sm10 Sm 0.00000 0.75774 0.75774 1.00000
  Ge1 Ge 0.50000 1.00000 0.38700 1.00000
  Ge2 Ge 0.50000 0.38700 1.00000 1.00000
  Ge3 Ge 0.50000 0.61300 0.61300 1.00000
  Bi1 Bi 0.00000 1.00000 0.60554 1.00000
  Bi2 Bi 0.00000 0.60554 1.00000 1.00000
  Bi3 Bi 0.00000 0.39446 0.39446 1.00000
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