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Cs2Mn2CdSe4

Alexandria ALEX

Alex-ID: agm025573178 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Mn2CdSe4
Alex-ID
agm025573178
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.96
ų
Cell a
8.6696
Å
Cell b
8.6696
Å
Cell c
8.2467
Å
α angle
72.99
°
β angle
72.99
°
γ angle
28.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mn2CdSe4
Cs
2.00 · 22.2%
Mn
2.00 · 22.2%
Cd
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.7520
eV/atom
Corrected total energy
-41.7061
eV
Raw total energy
-41.7061
eV

Electronic Structure

Indirect band gap
0.6644
eV
Direct band gap
0.8163
eV
DOS at Fermi level
-0.0855
Total magnetisation
10.0003
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

CsMnSe2 Cs2Cd3Se4 Mn

Computed at

2024-09-14 02:02:59.969197

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: agm025573178).

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 agm025573178
data_agm025573178
_cell_length_a     8.66958
_cell_length_b     8.66958
_cell_length_c     8.24670
_cell_angle_alpha  72.99414
_cell_angle_beta   72.99414
_cell_angle_gamma  28.16574
_cell_volume       278.95939
_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 0.12622 0.12622 0.46661 1.00000
  Cs2 Cs 0.87378 0.87378 0.53339 1.00000
  Mn1 Mn 0.67235 0.67235 0.01481 1.00000
  Mn2 Mn 0.32765 0.32765 0.98519 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.21203 0.21203 0.82745 1.00000
  Se2 Se 0.78797 0.78797 0.17255 1.00000
  Se3 Se 0.52562 0.52562 0.20821 1.00000
  Se4 Se 0.47438 0.47438 0.79179 1.00000
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