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CsMn2CrSe4

Alexandria ALEX

Alex-ID: agm004787948 · Space group: I222 (#23)

Basic Information

Formula
CsMn2CrSe4
Alex-ID
agm004787948
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
247.52
ų
Cell a
5.7278
Å
Cell b
7.1776
Å
Cell c
7.1776
Å
α angle
77.45
°
β angle
66.48
°
γ angle
66.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn2CrSe4
Cs
1.00 · 12.5%
Mn
2.00 · 25.0%
Cr
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4393
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-44.4330
eV
Raw total energy
-44.4330
eV

Electronic Structure

Indirect band gap
0.0310
eV
Direct band gap
0.0310
eV
DOS at Fermi level
4.1956
Total magnetisation
4.9708
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

Mn(CrSe2)2 CsMnSe2 Mn

Computed at

2022-07-13 14:12:48.498742

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: agm004787948).

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 agm004787948
data_agm004787948
_cell_length_a     5.72782
_cell_length_b     7.17764
_cell_length_c     7.17764
_cell_angle_alpha  77.44669
_cell_angle_beta   66.48405
_cell_angle_gamma  66.48405
_cell_volume       247.51562
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.09934 0.40066 0.40066 1.00000
  Mn2 Mn 0.90066 0.59934 0.59934 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.44690 0.18582 0.51655 1.00000
  Se2 Se 0.14927 0.81418 0.48345 1.00000
  Se3 Se 0.85073 0.51655 0.18582 1.00000
  Se4 Se 0.55310 0.48345 0.81418 1.00000
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