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MnCo5Se8

Alexandria ALEX

Alex-ID: agm006117730 · Space group: F-43m (#216)

Basic Information

Formula
MnCo5Se8
Alex-ID
agm006117730
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
250.71
ų
Cell a
7.0777
Å
Cell b
7.0777
Å
Cell c
7.0777
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo5Se8
Mn
1.00 · 7.1%
Co
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-76.6772
eV
Raw total energy
-76.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
5.4368
Total magnetisation
1.9508
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

MnSe2 Co9Se8 CoSe2

Computed at

2023-08-11 04:36:29.962707

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: agm006117730).

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 agm006117730
data_agm006117730
_cell_length_a     7.07771
_cell_length_b     7.07771
_cell_length_c     7.07771
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       250.70551
_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 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.62633 0.62633 0.12101 1.00000
  Co3 Co 0.62633 0.62633 0.62633 1.00000
  Co4 Co 0.12100 0.62633 0.62633 1.00000
  Co5 Co 0.62633 0.12101 0.62633 1.00000
  Se1 Se 0.38777 0.83669 0.38777 1.00000
  Se2 Se 0.83669 0.38777 0.38777 1.00000
  Se3 Se 0.38777 0.38777 0.38777 1.00000
  Se4 Se 0.38777 0.38777 0.83669 1.00000
  Se5 Se 0.86527 0.86527 0.40419 1.00000
  Se6 Se 0.40419 0.86527 0.86527 1.00000
  Se7 Se 0.86527 0.86527 0.86527 1.00000
  Se8 Se 0.86527 0.40419 0.86527 1.00000
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