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Mn(CoSe3)2

Alexandria ALEX

Alex-ID: agm005689848 · Space group: C2/m (#12)

Basic Information

Formula
Mn(CoSe3)2
Alex-ID
agm005689848
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.34
ų
Cell a
3.4550
Å
Cell b
6.3648
Å
Cell c
9.8764
Å
α angle
116.99
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CoSe3)2
Mn
1.00 · 11.1%
Co
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-47.2951
eV
Raw total energy
-47.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.8576
Total magnetisation
2.7139
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

MnSe2 CoSe2

Computed at

2023-07-08 18:03:37.481838

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: agm005689848).

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 agm005689848
data_agm005689848
_cell_length_a     3.45501
_cell_length_b     6.36475
_cell_length_c     9.87641
_cell_angle_alpha  116.98660
_cell_angle_beta   90.00000
_cell_angle_gamma  105.74862
_cell_volume       184.34061
_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
  Co1 Co 0.65793 0.31586 0.82312 1.00000
  Co2 Co 0.34207 0.68414 0.17688 1.00000
  Se1 Se 0.00814 0.01629 0.75322 1.00000
  Se2 Se 0.69007 0.38014 0.08048 1.00000
  Se3 Se 0.30993 0.61986 0.91952 1.00000
  Se4 Se 0.66178 0.32356 0.58486 1.00000
  Se5 Se 0.33822 0.67644 0.41514 1.00000
  Se6 Se 0.99186 0.98371 0.24678 1.00000
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