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CsCa4Br8

Alexandria ALEX

Alex-ID: agm097732047 · Space group: Cm (#8)

Basic Information

Formula
CsCa4Br8
Alex-ID
agm097732047
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
505.46
ų
Cell a
4.4277
Å
Cell b
12.7780
Å
Cell c
10.3035
Å
α angle
62.10
°
β angle
89.91
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa4Br8
Cs
1.00 · 7.7%
Ca
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-1.8218
eV/atom
Corrected total energy
-45.9310
eV
Raw total energy
-45.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
1.0104
Total magnetisation
-0.1459
μB

Additional Information

Prototype ID

AB4C8_1594_spg1

Decomposition

CsCaBr3 CaBr2 Ca

Computed at

2025-06-02 13:38:28

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: agm097732047).

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 agm097732047
data_agm097732047
_cell_length_a     4.42775
_cell_length_b     12.77805
_cell_length_c     10.30350
_cell_angle_alpha  62.09581
_cell_angle_beta   89.90661
_cell_angle_gamma  99.78707
_cell_volume       505.46394
_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 0.43974 0.18984 0.57533 1.00000
  Ca1 Ca 0.81122 0.92671 0.15244 1.00000
  Ca2 Ca 0.12009 0.54721 0.15510 1.00000
  Ca3 Ca 0.04470 0.40520 0.77665 1.00000
  Ca4 Ca 0.26083 0.82782 0.55756 1.00000
  Br1 Br 0.35830 0.02361 0.25221 1.00000
  Br2 Br 0.25013 0.80251 0.07764 1.00000
  Br3 Br 0.15118 0.61016 0.83954 1.00000
  Br4 Br 0.06992 0.45084 0.46980 1.00000
  Br5 Br 0.71289 0.72936 0.45534 1.00000
  Br6 Br 0.54858 0.40139 0.17734 1.00000
  Br7 Br 0.91739 0.14634 0.87743 1.00000
  Br8 Br 0.81505 0.93901 0.63362 1.00000
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