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MgSn3Br8

Alexandria ALEX

Alex-ID: agm005995765 · Space group: C222 (#21)

Basic Information

Formula
MgSn3Br8
Alex-ID
agm005995765
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
438.35
ų
Cell a
7.4751
Å
Cell b
7.4751
Å
Cell c
8.4432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSn3Br8
Mg
1.00 · 8.3%
Sn
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.9264
eV/atom
Corrected total energy
-38.1028
eV
Raw total energy
-38.1028
eV

Electronic Structure

Indirect band gap
1.5821
eV
Direct band gap
1.6052
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_365_spg21

Decomposition

SnBr2 MgBr2

Computed at

2023-09-08 10:03:07.238431

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: agm005995765).

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 agm005995765
data_agm005995765
_cell_length_a     7.47512
_cell_length_b     7.47512
_cell_length_c     8.44322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.69942
_cell_volume       438.35270
_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 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.25463 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.74537 1.00000
  Br1 Br 0.71898 0.28102 0.50000 1.00000
  Br2 Br 0.74409 0.25591 0.00000 1.00000
  Br3 Br 0.72482 0.73982 0.72664 1.00000
  Br4 Br 0.73982 0.72482 0.27336 1.00000
  Br5 Br 0.26018 0.27518 0.27336 1.00000
  Br6 Br 0.27518 0.26018 0.72664 1.00000
  Br7 Br 0.25591 0.74409 0.00000 1.00000
  Br8 Br 0.28102 0.71898 0.50000 1.00000
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