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MnSb6Rh

Alexandria ALEX

Alex-ID: agm005803772 · Space group: C2/m (#12)

Basic Information

Formula
MnSb6Rh
Alex-ID
agm005803772
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.42
ų
Cell a
8.1144
Å
Cell b
8.1144
Å
Cell c
8.1030
Å
α angle
109.43
°
β angle
109.55
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSb6Rh
Mn
2.00 · 12.5%
Sb
12.00 · 75.0%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-85.5065
eV
Raw total energy
-85.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
7.9565
Total magnetisation
3.9706
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

MnSb Sb3Rh Sb

Computed at

2023-07-24 23:48:41.082700

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: agm005803772).

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 agm005803772
data_agm005803772
_cell_length_a     8.11437
_cell_length_b     8.11437
_cell_length_c     8.10296
_cell_angle_alpha  109.42500
_cell_angle_beta   109.55455
_cell_angle_gamma  109.49117
_cell_volume       410.41592
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.15414 0.66157 0.81571 1.00000
  Sb2 Sb 0.84586 0.33843 0.18429 1.00000
  Sb3 Sb 0.84221 0.66108 0.50329 1.00000
  Sb4 Sb 0.15779 0.33892 0.49671 1.00000
  Sb5 Sb 0.81707 0.15423 0.66026 1.00000
  Sb6 Sb 0.18293 0.84577 0.33974 1.00000
  Sb7 Sb 0.50603 0.84320 0.66026 1.00000
  Sb8 Sb 0.49397 0.15680 0.33974 1.00000
  Sb9 Sb 0.66351 0.81753 0.15759 1.00000
  Sb10 Sb 0.33649 0.18247 0.84241 1.00000
  Sb11 Sb 0.65994 0.50592 0.84241 1.00000
  Sb12 Sb 0.34006 0.49408 0.15759 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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