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Cs2BaCu2Br7

Alexandria ALEX

Alex-ID: agm004591007 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2BaCu2Br7
Alex-ID
agm004591007
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
393.00
ų
Cell a
5.3249
Å
Cell b
5.3249
Å
Cell c
14.3677
Å
α angle
79.26
°
β angle
79.26
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaCu2Br7
Cs
2.00 · 16.7%
Ba
1.00 · 8.3%
Cu
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.2443
eV/atom
Corrected total energy
-38.5969
eV
Raw total energy
-38.5969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.2023
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CsCu2Br3 CsBa2Br5 Cs3Cu3Br8 BaBr2

Computed at

2022-06-26 11:44:49.750943

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: agm004591007).

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 agm004591007
data_agm004591007
_cell_length_a     5.32493
_cell_length_b     5.32493
_cell_length_c     14.36765
_cell_angle_alpha  79.26091
_cell_angle_beta   79.26091
_cell_angle_gamma  89.98912
_cell_volume       392.99656
_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 0.81864 0.81864 0.36018 1.00000
  Cs2 Cs 0.18136 0.18136 0.63982 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.59416 0.59416 0.81155 1.00000
  Cu2 Cu 0.40584 0.40584 0.18845 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.31313 0.31313 0.37169 1.00000
  Br3 Br 0.68687 0.68687 0.62831 1.00000
  Br4 Br 0.91560 0.41545 0.16826 1.00000
  Br5 Br 0.41545 0.91560 0.16826 1.00000
  Br6 Br 0.58455 0.08440 0.83174 1.00000
  Br7 Br 0.08440 0.58455 0.83174 1.00000
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