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Sm4Bi8Rh3

Alexandria ALEX

Alex-ID: agm005708459 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Sm4Bi8Rh3
Alex-ID
agm005708459
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
409.00
ų
Cell a
4.6290
Å
Cell b
4.6290
Å
Cell c
19.0875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Bi8Rh3
Sm
4.00 · 26.7%
Bi
8.00 · 53.3%
Rh
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.5844
eV/atom
Corrected total energy
-80.7614
eV
Raw total energy
-80.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

SmBi Bi2Rh SmBiRh

Computed at

2023-06-29 19:12:57.452893

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: agm005708459).

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 agm005708459
data_agm005708459
_cell_length_a     4.62903
_cell_length_b     4.62903
_cell_length_c     19.08747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.00386
_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 0.38621 1.00000
  Sm2 Sm 0.50000 0.00000 0.88954 1.00000
  Sm3 Sm 1.00000 0.50000 0.11046 1.00000
  Sm4 Sm 1.00000 0.50000 0.61379 1.00000
  Bi1 Bi 0.50000 0.00000 0.07436 1.00000
  Bi2 Bi 0.50000 1.00000 0.58276 1.00000
  Bi3 Bi 0.00000 0.50000 0.41724 1.00000
  Bi4 Bi 1.00000 0.50000 0.92564 1.00000
  Bi5 Bi 0.50000 0.50000 0.24707 1.00000
  Bi6 Bi 0.50000 0.50000 0.75293 1.00000
  Bi7 Bi 1.00000 1.00000 0.24791 1.00000
  Bi8 Bi 0.00000 0.00000 0.75209 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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