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MnCrSe6

Alexandria ALEX

Alex-ID: agm071049971 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
MnCrSe6
Alex-ID
agm071049971
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,046.10
ų
Cell a
10.1514
Å
Cell b
10.1514
Å
Cell c
10.1514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrSe6
Mn
4.00 · 12.5%
Cr
4.00 · 12.5%
Se
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.2840
eV/atom
Corrected total energy
-168.0328
eV
Raw total energy
-168.0328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9459
Total magnetisation
23.9960
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CrSe2 MnSe2 Se

Computed at

2024-08-15 16:32:23.919669

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: agm071049971).

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 agm071049971
data_agm071049971
_cell_length_a     10.15136
_cell_length_b     10.15136
_cell_length_c     10.15136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1046.09955
_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 0.62500 0.62500 0.62500 1.00000
  Mn2 Mn 0.87500 0.37500 0.12500 1.00000
  Mn3 Mn 0.37500 0.12500 0.87500 1.00000
  Mn4 Mn 0.12500 0.87500 0.37500 1.00000
  Cr1 Cr 0.12500 0.12500 0.12500 1.00000
  Cr2 Cr 0.37500 0.87500 0.62500 1.00000
  Cr3 Cr 0.87500 0.62500 0.37500 1.00000
  Cr4 Cr 0.62500 0.37500 0.87500 1.00000
  Se1 Se 0.49999 0.74767 0.79893 1.00000
  Se2 Se 0.00001 0.25233 0.29893 1.00000
  Se3 Se 0.50001 0.24767 0.70107 1.00000
  Se4 Se 0.99999 0.75233 0.20107 1.00000
  Se5 Se 0.79893 0.49999 0.74767 1.00000
  Se6 Se 0.29893 0.00001 0.25233 1.00000
  Se7 Se 0.70107 0.50001 0.24767 1.00000
  Se8 Se 0.20107 0.99999 0.75233 1.00000
  Se9 Se 0.74767 0.79893 0.49999 1.00000
  Se10 Se 0.25233 0.29893 0.00001 1.00000
  Se11 Se 0.24767 0.70107 0.50001 1.00000
  Se12 Se 0.75233 0.20107 0.99999 1.00000
  Se13 Se 0.99767 0.24999 0.95107 1.00000
  Se14 Se 0.50233 0.75001 0.45107 1.00000
  Se15 Se 0.49767 0.25001 0.04893 1.00000
  Se16 Se 0.00233 0.74999 0.54893 1.00000
  Se17 Se 0.74999 0.54893 0.00233 1.00000
  Se18 Se 0.25001 0.04893 0.49767 1.00000
  Se19 Se 0.75001 0.45107 0.50233 1.00000
  Se20 Se 0.24999 0.95107 0.99767 1.00000
  Se21 Se 0.04893 0.49767 0.25001 1.00000
  Se22 Se 0.54893 0.00233 0.74999 1.00000
  Se23 Se 0.95107 0.99767 0.24999 1.00000
  Se24 Se 0.45107 0.50233 0.75001 1.00000
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