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MgCuBr4

Alexandria ALEX

Alex-ID: agm005850004 · Space group: P4_2/mmc (#131)

Basic Information

Formula
MgCuBr4
Alex-ID
agm005850004
Elements
3
Sites
12
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
463.76
ų
Cell a
7.2056
Å
Cell b
7.2056
Å
Cell c
8.9319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuBr4
Mg
2.00 · 16.7%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.7602
eV/atom
Corrected total energy
-34.0142
eV
Raw total energy
-34.0142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2209
eV
DOS at Fermi level
5.4114
Total magnetisation
0.8794
μB

Additional Information

Prototype ID

ABC4_1083_spg131

Decomposition

CuBr2 MgBr2

Computed at

2023-07-29 07:33:52.478282

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: agm005850004).

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 agm005850004
data_agm005850004
_cell_length_a     7.20565
_cell_length_b     7.20565
_cell_length_c     8.93189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.75544
_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 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76032 0.23921 0.50000 1.00000
  Br2 Br 0.76079 0.23968 0.00000 1.00000
  Br3 Br 0.76032 0.76079 0.50000 1.00000
  Br4 Br 0.23921 0.76032 0.00000 1.00000
  Br5 Br 0.23968 0.76079 0.50000 1.00000
  Br6 Br 0.23921 0.23968 0.00000 1.00000
  Br7 Br 0.76079 0.76032 0.00000 1.00000
  Br8 Br 0.23968 0.23921 0.50000 1.00000
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