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MgV2(CrS4)2

Alexandria ALEX

Alex-ID: agm005265200 · Space group: Imm2 (#44)

Basic Information

Formula
MgV2(CrS4)2
Alex-ID
agm005265200
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
244.17
ų
Cell a
7.0041
Å
Cell b
7.0041
Å
Cell c
7.0041
Å
α angle
120.56
°
β angle
118.74
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV2(CrS4)2
Mg
1.00 · 7.7%
V
2.00 · 15.4%
Cr
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-1.2586
eV/atom
Corrected total energy
-88.4600
eV
Raw total energy
-83.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
4.9192
Total magnetisation
8.0074
μB

Additional Information

Prototype ID

AB2C2D8_17_spg44

Decomposition

V4CrS8 MgS CrS2

Computed at

2023-05-06 13:39:47.219155

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: agm005265200).

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 agm005265200
data_agm005265200
_cell_length_a     7.00415
_cell_length_b     7.00415
_cell_length_c     7.00415
_cell_angle_alpha  120.55550
_cell_angle_beta   118.74328
_cell_angle_gamma  90.61545
_cell_volume       244.16599
_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
  Mg1 Mg 0.13442 0.63442 0.50000 1.00000
  V1 V 0.73443 0.45223 0.71779 1.00000
  V2 V 0.73443 0.01664 0.28221 1.00000
  Cr1 Cr 0.26421 0.00638 0.25783 1.00000
  Cr2 Cr 0.74855 0.00638 0.74217 1.00000
  S1 S 0.50255 0.76332 0.26077 1.00000
  S2 S 0.54711 0.76367 0.78344 1.00000
  S3 S 0.98023 0.76367 0.21656 1.00000
  S4 S 0.98663 0.76182 0.77520 1.00000
  S5 S 0.50495 0.24991 0.25504 1.00000
  S6 S 0.50255 0.24178 0.73923 1.00000
  S7 S 0.98663 0.21143 0.22480 1.00000
  S8 S 0.99487 0.24991 0.74496 1.00000
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