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MgCrSF5

Alexandria ALEX

Alex-ID: agm005251085 · Space group: P1 (#1)

Basic Information

Formula
MgCrSF5
Alex-ID
agm005251085
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.45
ų
Cell a
6.2679
Å
Cell b
6.2806
Å
Cell c
8.1221
Å
α angle
120.28
°
β angle
104.89
°
γ angle
90.17
°

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
0.2705
eV/atom
Formation energy
-2.7413
eV/atom
Corrected total energy
-88.7564
eV
Raw total energy
-83.4035
eV

Electronic Structure

Indirect band gap
1.5922
eV
Direct band gap
1.6243
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD5_306_spg1

Decomposition

MgS18 CrF3 S5F MgF2

Computed at

2023-05-07 11:07:09.743449

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: agm005251085).

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 agm005251085
data_agm005251085
_cell_length_a     6.26790
_cell_length_b     6.28060
_cell_length_c     8.12211
_cell_angle_alpha  120.28294
_cell_angle_beta   104.89176
_cell_angle_gamma  90.16885
_cell_volume       263.44662
_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 0.48409 0.21032 0.91054 1.00000
  Mg2 Mg 0.08982 0.85817 0.51919 1.00000
  Cr1 Cr 0.94037 0.14690 0.28773 1.00000
  Cr2 Cr 0.05559 0.44559 0.01179 1.00000
  S1 S 0.68827 0.63010 0.64891 1.00000
  S2 S 0.56734 0.30308 0.44564 1.00000
  F1 F 0.38903 0.51808 0.09508 1.00000
  F2 F 0.77538 0.78158 0.53259 1.00000
  F3 F 0.40537 0.91079 0.64052 1.00000
  F4 F 0.10568 0.19010 0.54777 1.00000
  F5 F 0.95849 0.63254 0.75295 1.00000
  F6 F 0.05440 0.48642 0.34948 1.00000
  F7 F 0.69202 0.07876 0.04861 1.00000
  F8 F 0.72755 0.36605 0.88298 1.00000
  F9 F 0.99610 0.79090 0.21585 1.00000
  F10 F 0.13850 0.10363 0.84322 1.00000
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