Navigation

HEAS Data Platform · Materials Science Database

MgCrFeS4

Alexandria ALEX

Alex-ID: agm005276957 · Space group: Imma (#74)

Basic Information

Formula
MgCrFeS4
Alex-ID
agm005276957
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
251.10
ų
Cell a
7.0659
Å
Cell b
7.0659
Å
Cell c
7.0659
Å
α angle
119.60
°
β angle
119.52
°
γ angle
90.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCrFeS4
Mg
2.00 · 14.3%
Cr
2.00 · 14.3%
Fe
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-1.0956
eV/atom
Corrected total energy
-87.7194
eV
Raw total energy
-82.4117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.5673
Total magnetisation
8.0050
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

CrS2 MgS FeS

Computed at

2023-05-06 17:32:39.290419

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: agm005276957).

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 agm005276957
data_agm005276957
_cell_length_a     7.06591
_cell_length_b     7.06591
_cell_length_c     7.06591
_cell_angle_alpha  119.59648
_cell_angle_beta   119.51583
_cell_angle_gamma  90.77052
_cell_volume       251.10180
_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 0.37688 0.12688 0.25000 1.00000
  Mg2 Mg 0.62312 0.87312 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23372 0.70861 0.97488 1.00000
  S2 S 0.78145 0.74138 0.04007 1.00000
  S3 S 0.20131 0.74138 0.45993 1.00000
  S4 S 0.76628 0.74116 0.47488 1.00000
  S5 S 0.79869 0.25862 0.54007 1.00000
  S6 S 0.23372 0.25884 0.52512 1.00000
  S7 S 0.76628 0.29139 0.02512 1.00000
  S8 S 0.21855 0.25862 0.95993 1.00000
Get direct link