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MgCrSF5

Alexandria ALEX

Alex-ID: agm005226493 · Space group: P1 (#1)

Basic Information

Formula
MgCrSF5
Alex-ID
agm005226493
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.06
ų
Cell a
5.9637
Å
Cell b
7.1743
Å
Cell c
8.0868
Å
α angle
108.14
°
β angle
104.35
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCrSF5
Mg
2.00 · 12.5%
Cr
2.00 · 12.5%
S
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-2.7955
eV/atom
Corrected total energy
-89.6249
eV
Raw total energy
-84.2720
eV

Electronic Structure

Indirect band gap
0.8918
eV
Direct band gap
0.9586
eV
DOS at Fermi level
-0.0726
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD5_305_spg1

Decomposition

MgS18 CrF3 S5F MgF2

Computed at

2023-05-07 05:38:35.644883

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: agm005226493).

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 agm005226493
data_agm005226493
_cell_length_a     5.96371
_cell_length_b     7.17428
_cell_length_c     8.08676
_cell_angle_alpha  108.13535
_cell_angle_beta   104.34731
_cell_angle_gamma  105.65889
_cell_volume       295.05501
_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 0.34801 0.60491 0.86472 1.00000
  Mg2 Mg 0.38187 0.13508 0.80632 1.00000
  Cr1 Cr 0.11954 0.68996 0.44392 1.00000
  Cr2 Cr 0.05486 0.39987 0.05222 1.00000
  S1 S 0.70044 0.20326 0.43219 1.00000
  S2 S 0.37201 0.05224 0.26357 1.00000
  F1 F 0.95663 0.63213 0.17196 1.00000
  F2 F 0.77585 0.47600 0.47724 1.00000
  F3 F 0.17344 0.17653 0.95195 1.00000
  F4 F 0.33094 0.78319 0.73031 1.00000
  F5 F 0.71631 0.19019 0.96428 1.00000
  F6 F 0.38754 0.61100 0.11277 1.00000
  F7 F 0.12879 0.97750 0.55822 1.00000
  F8 F 0.46875 0.39649 0.77302 1.00000
  F9 F 0.14874 0.41295 0.30816 1.00000
  F10 F 0.00429 0.44456 0.82201 1.00000
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