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MgCr2S5

Alexandria ALEX

Alex-ID: agm005271900 · Space group: Pmmn (#59)

Basic Information

Formula
MgCr2S5
Alex-ID
agm005271900
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
330.29
ų
Cell a
3.8300
Å
Cell b
6.0918
Å
Cell c
14.1559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2S5
Mg
2.00 · 12.5%
Cr
4.00 · 25.0%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2869
eV/atom
Formation energy
-0.9939
eV/atom
Corrected total energy
-98.8591
eV
Raw total energy
-92.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.5594
Total magnetisation
7.9919
μB

Additional Information

Prototype ID

AB2C5_18_spg59

Decomposition

CrS2 MgS

Computed at

2023-05-07 07:57:10.986944

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: agm005271900).

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 agm005271900
data_agm005271900
_cell_length_a     3.83004
_cell_length_b     6.09184
_cell_length_c     14.15593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.28594
_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 0.00000 0.91802 0.50000 1.00000
  Mg2 Mg 0.50000 0.08198 0.00000 1.00000
  Cr1 Cr 0.50000 0.46250 0.65067 1.00000
  Cr2 Cr 0.00000 0.53750 0.84933 1.00000
  Cr3 Cr 0.00000 0.53750 0.15067 1.00000
  Cr4 Cr 0.50000 0.46250 0.34933 1.00000
  S1 S 0.00000 0.36711 0.00000 1.00000
  S2 S 0.50000 0.63289 0.50000 1.00000
  S3 S 0.00000 0.65059 0.68947 1.00000
  S4 S 0.50000 0.34941 0.81053 1.00000
  S5 S 0.00000 0.65059 0.31053 1.00000
  S6 S 0.50000 0.34941 0.18947 1.00000
  S7 S 0.50000 0.13526 0.40418 1.00000
  S8 S 0.00000 0.86474 0.09582 1.00000
  S9 S 0.00000 0.86474 0.90418 1.00000
  S10 S 0.50000 0.13526 0.59582 1.00000
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