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Sm5Ho2Bi5

Alexandria ALEX

Alex-ID: agm003374847 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Ho2Bi5
Alex-ID
agm003374847
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.24
ų
Cell a
4.5004
Å
Cell b
7.7535
Å
Cell c
12.9495
Å
α angle
110.90
°
β angle
90.00
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ho2Bi5
Sm
5.00 · 41.7%
Ho
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.6419
eV/atom
Corrected total energy
-59.8827
eV
Raw total energy
-59.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
8.6229
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Sm3Ho2Bi3 SmBi

Computed at

2022-02-08 21:22:04.530724

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: agm003374847).

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 agm003374847
data_agm003374847
_cell_length_a     4.50042
_cell_length_b     7.75350
_cell_length_c     12.94948
_cell_angle_alpha  110.90211
_cell_angle_beta   90.00000
_cell_angle_gamma  106.87105
_cell_volume       401.23655
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66238 0.32475 0.03327 1.00000
  Sm3 Sm 0.71791 0.43582 0.33971 1.00000
  Sm4 Sm 0.28209 0.56418 0.66029 1.00000
  Sm5 Sm 0.33762 0.67525 0.96673 1.00000
  Ho1 Ho 0.05024 0.10048 0.79077 1.00000
  Ho2 Ho 0.94976 0.89952 0.20923 1.00000
  Bi1 Bi 0.11687 0.23374 0.42911 1.00000
  Bi2 Bi 0.69234 0.38468 0.78328 1.00000
  Bi3 Bi 0.30766 0.61532 0.21672 1.00000
  Bi4 Bi 0.88313 0.76626 0.57089 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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