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MnSb

Alexandria ALEX

Alex-ID: agm005447872 · Space group: Cm (#8)

Basic Information

Formula
MnSb
Alex-ID
agm005447872
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.18
ų
Cell a
5.1002
Å
Cell b
5.1002
Å
Cell c
7.4114
Å
α angle
65.06
°
β angle
65.06
°
γ angle
41.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSb
Mn
3.00 · 50.0%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
0.1380
eV/atom
Corrected total energy
-39.0479
eV
Raw total energy
-39.0479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.8439
Total magnetisation
8.1601
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

MnSb

Computed at

2023-03-21 14:31:44.225033

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: agm005447872).

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 agm005447872
data_agm005447872
_cell_length_a     5.10021
_cell_length_b     5.10021
_cell_length_c     7.41143
_cell_angle_alpha  65.06071
_cell_angle_beta   65.06071
_cell_angle_gamma  41.11129
_cell_volume       113.18093
_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 0.07275 0.07275 0.03037 1.00000
  Mn2 Mn 0.33140 0.33140 0.30989 1.00000
  Mn3 Mn 0.33792 0.33792 0.69356 1.00000
  Sb1 Sb 0.62049 0.62049 0.71088 1.00000
  Sb2 Sb 0.00842 0.00842 0.41438 1.00000
  Sb3 Sb 0.79567 0.79567 0.00758 1.00000
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