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Ca(Cu3Br4)2

Alexandria ALEX

Alex-ID: agm072909464 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Cu3Br4)2
Alex-ID
agm072909464
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
405.16
ų
Cell a
7.4082
Å
Cell b
7.4082
Å
Cell c
7.4082
Å
α angle
87.20
°
β angle
87.20
°
γ angle
87.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Cu3Br4)2
Ca
1.00 · 6.7%
Cu
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-48.1037
eV
Raw total energy
-48.1037
eV

Electronic Structure

Indirect band gap
1.6748
eV
Direct band gap
1.6748
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

CuBr CaBr2

Computed at

2024-10-05 13:12:41.774241

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: agm072909464).

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 agm072909464
data_agm072909464
_cell_length_a     7.40819
_cell_length_b     7.40819
_cell_length_c     7.40819
_cell_angle_alpha  87.20208
_cell_angle_beta   87.20208
_cell_angle_gamma  87.20208
_cell_volume       405.16211
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.78754 0.48012 0.40074 1.00000
  Cu2 Cu 0.48012 0.40074 0.78754 1.00000
  Cu3 Cu 0.40074 0.78754 0.48012 1.00000
  Cu4 Cu 0.21246 0.51988 0.59926 1.00000
  Cu5 Cu 0.51988 0.59926 0.21246 1.00000
  Cu6 Cu 0.59926 0.21246 0.51988 1.00000
  Br1 Br 0.64714 0.64714 0.64714 1.00000
  Br2 Br 0.35286 0.35286 0.35286 1.00000
  Br3 Br 0.11544 0.82861 0.65847 1.00000
  Br4 Br 0.82861 0.65847 0.11544 1.00000
  Br5 Br 0.65847 0.11544 0.82861 1.00000
  Br6 Br 0.88456 0.17139 0.34153 1.00000
  Br7 Br 0.17139 0.34153 0.88456 1.00000
  Br8 Br 0.34153 0.88456 0.17139 1.00000
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