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Cs2Mn3Se4

Alexandria ALEX

Alex-ID: agm005264428 · Space group: Ibam (#72)

Basic Information

Formula
Cs2Mn3Se4
Alex-ID
agm005264428
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
569.49
ų
Cell a
10.0752
Å
Cell b
10.0752
Å
Cell c
10.0752
Å
α angle
143.36
°
β angle
105.33
°
γ angle
86.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mn3Se4
Cs
4.00 · 22.2%
Mn
6.00 · 33.3%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.7371
eV/atom
Corrected total energy
-99.6352
eV
Raw total energy
-99.6352
eV

Electronic Structure

Indirect band gap
0.4663
eV
Direct band gap
0.4835
eV
DOS at Fermi level
-0.4370
Total magnetisation
30.0033
μB

Additional Information

Prototype ID

A2B3C4_0_spg72

Decomposition

CsMnSe2 Mn

Computed at

2022-12-12 11:53:32.963030

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: agm005264428).

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 agm005264428
data_agm005264428
_cell_length_a     10.07516
_cell_length_b     10.07516
_cell_length_c     10.07516
_cell_angle_alpha  143.36404
_cell_angle_beta   105.33302
_cell_angle_gamma  86.16565
_cell_volume       569.48901
_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 0.12093 0.23462 0.35555 1.00000
  Cs2 Cs 0.37907 0.73462 0.11369 1.00000
  Cs3 Cs 0.62093 0.26538 0.88631 1.00000
  Cs4 Cs 0.87907 0.76538 0.64445 1.00000
  Mn1 Mn 0.52048 0.75000 0.77048 1.00000
  Mn2 Mn 0.97952 0.75000 0.22952 1.00000
  Mn3 Mn 0.47952 0.25000 0.22952 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.02048 0.25000 0.77048 1.00000
  Se1 Se 0.21407 0.06803 0.58712 1.00000
  Se2 Se 0.28593 0.87305 0.85396 1.00000
  Se3 Se 0.01909 0.43197 0.14604 1.00000
  Se4 Se 0.48091 0.62695 0.41288 1.00000
  Se5 Se 0.78593 0.93197 0.41288 1.00000
  Se6 Se 0.71407 0.12695 0.14604 1.00000
  Se7 Se 0.98091 0.56803 0.85396 1.00000
  Se8 Se 0.51909 0.37305 0.58712 1.00000
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