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Mn7CoSb4

Alexandria ALEX

Alex-ID: agm005508796 · Space group: P-4m2 (#115)

Basic Information

Formula
Mn7CoSb4
Alex-ID
agm005508796
Elements
3
Sites
12
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
199.20
ų
Cell a
3.9472
Å
Cell b
3.9472
Å
Cell c
12.7856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7CoSb4
Sb
4.00 · 33.3%
Mn
7.00 · 58.3%
Co
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0619
eV/atom
Corrected total energy
-87.0576
eV
Raw total energy
-87.0576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.6965
Total magnetisation
15.7907
μB

Additional Information

Prototype ID

AB4C7_47_spg115

Decomposition

CoSb3 Mn MnSb

Computed at

2023-04-19 16:29:17

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: agm005508796).

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 agm005508796
data_agm005508796
_cell_length_a     3.94718
_cell_length_b     3.94718
_cell_length_c     12.78563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.20304
_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 0.50000 0.00000 0.14226 1.00000
  Sb2 Sb 0.50000 0.00000 0.64500 1.00000
  Sb3 Sb 0.00000 0.50000 0.35500 1.00000
  Sb4 Sb 0.00000 0.50000 0.85774 1.00000
  Mn1 Mn 0.50000 0.00000 0.35410 1.00000
  Mn2 Mn 0.50000 0.00000 0.86356 1.00000
  Mn3 Mn 0.00000 0.50000 0.13644 1.00000
  Mn4 Mn 0.00000 0.50000 0.64590 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Mn6 Mn 0.00000 0.00000 0.00000 1.00000
  Mn7 Mn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
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