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Cu(AsBr3)2

Alexandria ALEX

Alex-ID: agm003499472 · Space group: C2/c (#15)

Basic Information

Formula
Cu(AsBr3)2
Alex-ID
agm003499472
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
719.48
ų
Cell a
5.7718
Å
Cell b
12.3758
Å
Cell c
12.3758
Å
α angle
115.19
°
β angle
76.46
°
γ angle
76.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(AsBr3)2
Cu
2.00 · 11.1%
As
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.2450
eV/atom
Corrected total energy
-51.4018
eV
Raw total energy
-51.4018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
7.7256
Total magnetisation
1.0441
μB

Additional Information

Prototype ID

AB2C6_1058_spg15

Decomposition

AsBr3 Cu

Computed at

2022-02-24 17:31:57.652698

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: agm003499472).

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 agm003499472
data_agm003499472
_cell_length_a     5.77185
_cell_length_b     12.37581
_cell_length_c     12.37581
_cell_angle_alpha  115.19421
_cell_angle_beta   76.45522
_cell_angle_gamma  76.45522
_cell_volume       719.47839
_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
  Cu1 Cu 0.25000 0.00330 0.99670 1.00000
  Cu2 Cu 0.75000 0.99670 0.00330 1.00000
  As1 As 0.28426 0.56804 0.75304 1.00000
  As2 As 0.21574 0.24696 0.43196 1.00000
  As3 As 0.71574 0.43196 0.24696 1.00000
  As4 As 0.78426 0.75304 0.56804 1.00000
  Br1 Br 0.42102 0.69759 0.53632 1.00000
  Br2 Br 0.07898 0.46368 0.30241 1.00000
  Br3 Br 0.57898 0.30241 0.46368 1.00000
  Br4 Br 0.92102 0.53632 0.69759 1.00000
  Br5 Br 0.82400 0.86274 0.45511 1.00000
  Br6 Br 0.67600 0.54489 0.13726 1.00000
  Br7 Br 0.17600 0.13726 0.54489 1.00000
  Br8 Br 0.32400 0.45511 0.86274 1.00000
  Br9 Br 0.12128 0.81905 0.96488 1.00000
  Br10 Br 0.37872 0.03512 0.18095 1.00000
  Br11 Br 0.87872 0.18095 0.03512 1.00000
  Br12 Br 0.62128 0.96488 0.81905 1.00000
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