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Cs2MgCrS4

Alexandria ALEX

Alex-ID: agm004770171 · Space group: Fddd (#70)

Basic Information

Formula
Cs2MgCrS4
Alex-ID
agm004770171
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
530.45
ų
Cell a
5.9243
Å
Cell b
7.7024
Å
Cell c
12.9369
Å
α angle
84.95
°
β angle
76.76
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgCrS4
Cs
4.00 · 25.0%
Mg
2.00 · 12.5%
Cr
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.3985
eV/atom
Corrected total energy
-81.2577
eV
Raw total energy
-75.9500
eV

Electronic Structure

Indirect band gap
0.5768
eV
Direct band gap
0.6124
eV
DOS at Fermi level
-0.4135
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs3CrS4 CsCr5S8 MgS Cs2Mg3S4

Computed at

2022-07-17 04:14:04.581947

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: agm004770171).

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 agm004770171
data_agm004770171
_cell_length_a     5.92431
_cell_length_b     7.70237
_cell_length_c     12.93695
_cell_angle_alpha  84.94822
_cell_angle_beta   76.76364
_cell_angle_gamma  67.38251
_cell_volume       530.45137
_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 0.17687 0.00000 0.64627 1.00000
  Cs2 Cs 0.82313 0.00000 0.35373 1.00000
  Cs3 Cs 0.57313 0.50000 0.85373 1.00000
  Cs4 Cs 0.92687 0.50000 0.14627 1.00000
  Mg1 Mg 0.75000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32125 0.81999 0.09805 1.00000
  S2 S 0.23929 0.18001 0.90195 1.00000
  S3 S 0.85876 0.81999 0.90195 1.00000
  S4 S 0.58070 0.18001 0.09805 1.00000
  S5 S 0.42875 0.68001 0.40195 1.00000
  S6 S 0.51071 0.31999 0.59805 1.00000
  S7 S 0.89124 0.68001 0.59805 1.00000
  S8 S 0.16930 0.31999 0.40195 1.00000
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