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Cs2MnVSe4

Alexandria ALEX

Alex-ID: agm020161500 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2MnVSe4
Alex-ID
agm020161500
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
561.10
ų
Cell a
15.0230
Å
Cell b
13.3647
Å
Cell c
7.9848
Å
α angle
85.52
°
β angle
62.49
°
γ angle
32.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnVSe4
Cs
4.00 · 25.0%
Mn
2.00 · 12.5%
V
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.9557
eV/atom
Corrected total energy
-83.2184
eV
Raw total energy
-83.2184
eV

Electronic Structure

Indirect band gap
0.0892
eV
Direct band gap
0.2925
eV
DOS at Fermi level
2.2063
Total magnetisation
8.0061
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs2MnVSe4

Computed at

2024-09-25 06:49:44.721911

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: agm020161500).

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 agm020161500
data_agm020161500
_cell_length_a     15.02299
_cell_length_b     13.36471
_cell_length_c     7.98481
_cell_angle_alpha  85.51693
_cell_angle_beta   62.48571
_cell_angle_gamma  31.99736
_cell_volume       561.09783
_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 0.17652 0.17652 0.82348 1.00000
  Cs2 Cs 0.82348 0.82348 0.17652 1.00000
  Cs3 Cs 0.07348 0.07348 0.42652 1.00000
  Cs4 Cs 0.42652 0.42652 0.07348 1.00000
  Mn1 Mn 0.25000 0.25000 0.25000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.75000 0.75000 0.75000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.77342 0.12304 0.41217 1.00000
  Se2 Se 0.69137 0.41217 0.12304 1.00000
  Se3 Se 0.41217 0.69137 0.77342 1.00000
  Se4 Se 0.12304 0.77342 0.69137 1.00000
  Se5 Se 0.47658 0.12696 0.83783 1.00000
  Se6 Se 0.55863 0.83783 0.12696 1.00000
  Se7 Se 0.83783 0.55863 0.47658 1.00000
  Se8 Se 0.12696 0.47658 0.55863 1.00000
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