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MgS2Br

Alexandria ALEX

Alex-ID: agm005769578 · Space group: C222_1 (#20)

Basic Information

Formula
MgS2Br
Alex-ID
agm005769578
Elements
3
Sites
8
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
241.25
ų
Cell a
4.0421
Å
Cell b
8.1740
Å
Cell c
8.1740
Å
α angle
116.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgS2Br
Mg
2.00 · 25.0%
S
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
-0.9160
eV/atom
Corrected total energy
-30.3724
eV
Raw total energy
-27.7185
eV

Electronic Structure

Indirect band gap
0.1919
eV
Direct band gap
0.3081
eV
DOS at Fermi level
1.6231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_826_spg20

Decomposition

MgS2 MgS18 MgBr2

Computed at

2023-07-12 06:23:21.770583

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: agm005769578).

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 agm005769578
data_agm005769578
_cell_length_a     4.04213
_cell_length_b     8.17397
_cell_length_c     8.17402
_cell_angle_alpha  116.71058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.25214
_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 0.50000 0.28944 0.28944 1.00000
  Mg2 Mg 0.00000 0.71056 0.71056 1.00000
  S1 S 0.64802 0.99070 0.79802 1.00000
  S2 S 0.85198 0.20198 0.00930 1.00000
  S3 S 0.35198 0.79802 0.99070 1.00000
  S4 S 0.14802 0.00930 0.20198 1.00000
  Br1 Br 0.25000 0.38574 0.61425 1.00000
  Br2 Br 0.75000 0.61426 0.38575 1.00000
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