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Cs3Ca2Br7

Alexandria ALEX

Alex-ID: agm005598960 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Ca2Br7
Alex-ID
agm005598960
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
491.04
ų
Cell a
5.7599
Å
Cell b
5.7599
Å
Cell c
15.3509
Å
α angle
100.81
°
β angle
100.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ca2Br7
Cs
3.00 · 25.0%
Ca
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.9479
eV/atom
Corrected total energy
-41.6586
eV
Raw total energy
-41.6586
eV

Electronic Structure

Indirect band gap
4.3407
eV
Direct band gap
4.5137
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Cs3Ca2Br7

Computed at

2023-06-13 03:52:23.186926

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: agm005598960).

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 agm005598960
data_agm005598960
_cell_length_a     5.75991
_cell_length_b     5.75991
_cell_length_c     15.35089
_cell_angle_alpha  100.81325
_cell_angle_beta   100.81325
_cell_angle_gamma  90.00000
_cell_volume       491.03783
_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 0.31752 0.31752 0.63503 1.00000
  Cs2 Cs 0.68248 0.68248 0.36497 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.09892 0.09892 0.19784 1.00000
  Ca2 Ca 0.90108 0.90108 0.80216 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.90534 0.40534 0.81068 1.00000
  Br3 Br 0.40534 0.90534 0.81068 1.00000
  Br4 Br 0.09466 0.59466 0.18932 1.00000
  Br5 Br 0.59466 0.09466 0.18932 1.00000
  Br6 Br 0.19521 0.19521 0.39042 1.00000
  Br7 Br 0.80479 0.80479 0.60958 1.00000
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