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MnCoSb

Alexandria ALEX

Alex-ID: agm005276337 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
MnCoSb
Alex-ID
agm005276337
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
392.95
ų
Cell a
8.2215
Å
Cell b
8.2215
Å
Cell c
8.2215
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoSb
Mn
8.00 · 33.3%
Co
8.00 · 33.3%
Sb
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-165.4325
eV
Raw total energy
-165.4325
eV

Electronic Structure

Indirect band gap
0.0208
eV
Direct band gap
0.0208
eV
DOS at Fermi level
18.8423
Total magnetisation
28.8488
μB

Additional Information

Prototype ID

ABC_12723_spg216

Decomposition

MnCoSb

Computed at

2023-05-09 19:48:02.611546

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: agm005276337).

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 agm005276337
data_agm005276337
_cell_length_a     8.22151
_cell_length_b     8.22151
_cell_length_c     8.22151
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       392.95258
_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 0.38109 0.87297 0.87297 1.00000
  Mn2 Mn 0.87297 0.38109 0.87297 1.00000
  Mn3 Mn 0.87297 0.87297 0.87297 1.00000
  Mn4 Mn 0.87297 0.87297 0.38109 1.00000
  Mn5 Mn 0.87123 0.37626 0.37626 1.00000
  Mn6 Mn 0.37626 0.87123 0.37626 1.00000
  Mn7 Mn 0.37626 0.37626 0.37626 1.00000
  Mn8 Mn 0.37626 0.37626 0.87123 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.75000 0.75000 1.00000
  Co3 Co 0.75669 0.75669 0.24331 1.00000
  Co4 Co 0.24331 0.24331 0.75669 1.00000
  Co5 Co 0.75669 0.24331 0.24331 1.00000
  Co6 Co 0.24331 0.75669 0.75669 1.00000
  Co7 Co 0.24331 0.75669 0.24331 1.00000
  Co8 Co 0.75669 0.24331 0.75669 1.00000
  Sb1 Sb 0.59927 0.13358 0.13358 1.00000
  Sb2 Sb 0.13358 0.59927 0.13358 1.00000
  Sb3 Sb 0.13358 0.13358 0.13358 1.00000
  Sb4 Sb 0.13358 0.13358 0.59927 1.00000
  Sb5 Sb 0.12710 0.62430 0.62430 1.00000
  Sb6 Sb 0.62430 0.12710 0.62430 1.00000
  Sb7 Sb 0.62430 0.62430 0.62430 1.00000
  Sb8 Sb 0.62430 0.62430 0.12710 1.00000
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