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CsTh(CuBr4)2

Alexandria ALEX

Alex-ID: agm004875512 · Space group: C2/m (#12)

Basic Information

Formula
CsTh(CuBr4)2
Alex-ID
agm004875512
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.31
ų
Cell a
6.8156
Å
Cell b
6.8156
Å
Cell c
10.7099
Å
α angle
84.77
°
β angle
84.77
°
γ angle
70.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTh(CuBr4)2
Cs
1.00 · 8.3%
Th
1.00 · 8.3%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-1.0969
eV/atom
Corrected total energy
-43.1449
eV
Raw total energy
-43.1449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
10.4684
Total magnetisation
1.1442
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

Cu3Br4 CuBr2 Cs2ThBr6 ThBr4

Computed at

2022-12-21 04:17:29.642815

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: agm004875512).

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 agm004875512
data_agm004875512
_cell_length_a     6.81557
_cell_length_b     6.81557
_cell_length_c     10.70990
_cell_angle_alpha  84.76904
_cell_angle_beta   84.76904
_cell_angle_gamma  70.24786
_cell_volume       465.30748
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.63786 0.63786 0.21788 1.00000
  Cu2 Cu 0.36214 0.36214 0.78212 1.00000
  Br1 Br 0.76220 0.26172 0.80465 1.00000
  Br2 Br 0.74195 0.74195 0.00830 1.00000
  Br3 Br 0.67183 0.67183 0.42573 1.00000
  Br4 Br 0.32817 0.32817 0.57427 1.00000
  Br5 Br 0.25805 0.25805 0.99170 1.00000
  Br6 Br 0.26172 0.76220 0.80465 1.00000
  Br7 Br 0.73828 0.23780 0.19535 1.00000
  Br8 Br 0.23780 0.73828 0.19535 1.00000
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