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Sb8Rh4Br

Alexandria ALEX

Alex-ID: agm097651501 · Space group: Amm2 (#38)

Basic Information

Formula
Sb8Rh4Br
Alex-ID
agm097651501
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
312.72
ų
Cell a
4.1316
Å
Cell b
9.2850
Å
Cell c
9.2850
Å
α angle
61.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8Rh4Br
Sb
8.00 · 61.5%
Rh
4.00 · 30.8%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.3115
eV/atom
Corrected total energy
-68.1076
eV
Raw total energy
-68.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

Sb2Rh SbRh SbBr3

Computed at

2025-06-02 12:06:16

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: agm097651501).

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 agm097651501
data_agm097651501
_cell_length_a     4.13157
_cell_length_b     9.28498
_cell_length_c     9.28505
_cell_angle_alpha  61.39686
_cell_angle_beta   90.00224
_cell_angle_gamma  90.00098
_cell_volume       312.71864
_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
  Sb1 Sb 0.61537 0.32613 0.01294 1.00000
  Sb2 Sb 0.61550 0.68856 0.34001 1.00000
  Sb3 Sb 0.11540 0.68145 0.68144 1.00000
  Sb4 Sb 0.61532 0.03581 0.67689 1.00000
  Sb5 Sb 0.61524 0.01293 0.32616 1.00000
  Sb6 Sb 0.11540 0.34589 0.34587 1.00000
  Sb7 Sb 0.61552 0.34004 0.68854 1.00000
  Sb8 Sb 0.61537 0.67687 0.03579 1.00000
  Rh1 Rh 0.11535 0.85054 0.85054 1.00000
  Rh2 Rh 0.11537 0.49957 0.01735 1.00000
  Rh3 Rh 0.11553 0.51344 0.51342 1.00000
  Rh4 Rh 0.11525 0.01737 0.49958 1.00000
  Br1 Br 0.11537 0.01140 0.01148 1.00000
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