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BaMg(CdBr4)2

Alexandria ALEX

Alex-ID: agm004881069 · Space group: P-3 (#147)

Basic Information

Formula
BaMg(CdBr4)2
Alex-ID
agm004881069
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
394.17
ų
Cell a
6.9574
Å
Cell b
6.9574
Å
Cell c
9.4028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg(CdBr4)2
Ba
1.00 · 8.3%
Mg
1.00 · 8.3%
Cd
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-1.2590
eV/atom
Corrected total energy
-33.8555
eV
Raw total energy
-33.8555
eV

Electronic Structure

Indirect band gap
2.8909
eV
Direct band gap
2.9464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

MgBr2 BaBr2 CdBr2

Computed at

2023-01-01 22:22:44.622110

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: agm004881069).

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 agm004881069
data_agm004881069
_cell_length_a     6.95737
_cell_length_b     6.95737
_cell_length_c     9.40280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.16537
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.66667 0.33333 0.27503 1.00000
  Cd2 Cd 0.33333 0.66667 0.72497 1.00000
  Br1 Br 0.33333 0.66667 0.00384 1.00000
  Br2 Br 0.28475 0.31569 0.32326 1.00000
  Br3 Br 0.68431 0.96906 0.32326 1.00000
  Br4 Br 0.66667 0.33333 0.99616 1.00000
  Br5 Br 0.31569 0.03094 0.67674 1.00000
  Br6 Br 0.71525 0.68431 0.67674 1.00000
  Br7 Br 0.96906 0.28475 0.67674 1.00000
  Br8 Br 0.03094 0.71525 0.32326 1.00000
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