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Sm4Bi2Rh

Alexandria ALEX

Alex-ID: agm003444512 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm4Bi2Rh
Alex-ID
agm003444512
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
414.57
ų
Cell a
7.0265
Å
Cell b
6.7490
Å
Cell c
10.1517
Å
α angle
90.00
°
β angle
120.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Bi2Rh
Sm
8.00 · 57.1%
Bi
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.6627
eV/atom
Corrected total energy
-77.2925
eV
Raw total energy
-77.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.3601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_649_spg11

Decomposition

Sm5Bi2Rh SmBi Sm5Rh3

Computed at

2022-02-19 04:17:33.128084

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: agm003444512).

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 agm003444512
data_agm003444512
_cell_length_a     7.02649
_cell_length_b     6.74898
_cell_length_c     10.15175
_cell_angle_alpha  90.00020
_cell_angle_beta   120.55376
_cell_angle_gamma  89.99939
_cell_volume       414.56964
_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 0.35830 0.49123 0.20170 1.00000
  Sm2 Sm 0.15986 0.75000 0.83771 1.00000
  Sm3 Sm 0.84014 0.25000 0.16229 1.00000
  Sm4 Sm 0.35830 0.00877 0.20170 1.00000
  Sm5 Sm 0.87186 0.25000 0.56831 1.00000
  Sm6 Sm 0.64170 0.99123 0.79830 1.00000
  Sm7 Sm 0.64170 0.50877 0.79830 1.00000
  Sm8 Sm 0.12814 0.75000 0.43169 1.00000
  Bi1 Bi 0.67604 0.75000 0.11433 1.00000
  Bi2 Bi 0.32396 0.25000 0.88567 1.00000
  Bi3 Bi 0.29691 0.25000 0.47857 1.00000
  Bi4 Bi 0.70309 0.75000 0.52143 1.00000
  Rh1 Rh 0.02308 0.75000 0.06115 1.00000
  Rh2 Rh 0.97692 0.25000 0.93885 1.00000
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