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CsBa4Br8

Alexandria ALEX

Alex-ID: agm097490246 · Space group: Cm (#8)

Basic Information

Formula
CsBa4Br8
Alex-ID
agm097490246
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
707.70
ų
Cell a
9.1809
Å
Cell b
9.6360
Å
Cell c
9.7120
Å
α angle
119.82
°
β angle
106.16
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa4Br8
Cs
1.00 · 7.7%
Ba
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-1.9723
eV/atom
Corrected total energy
-47.5706
eV
Raw total energy
-47.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

CsBa2Br5 BaBr2 Ba

Computed at

2025-06-02 12:36:56

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: agm097490246).

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 agm097490246
data_agm097490246
_cell_length_a     9.18087
_cell_length_b     9.63597
_cell_length_c     9.71196
_cell_angle_alpha  119.82478
_cell_angle_beta   106.16110
_cell_angle_gamma  89.28473
_cell_volume       707.70435
_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 0.49768 0.91609 0.83509 1.00000
  Ba1 Ba 0.03745 0.01471 0.03050 1.00000
  Ba2 Ba 0.00770 0.50661 0.01327 1.00000
  Ba3 Ba 0.97698 0.50124 0.50536 1.00000
  Ba4 Ba 0.97650 0.00563 0.50625 1.00000
  Br1 Br 0.81078 0.81306 0.10020 1.00000
  Br2 Br 0.81037 0.29060 0.09918 1.00000
  Br3 Br 0.79044 0.31436 0.62208 1.00000
  Br4 Br 0.80609 0.82288 0.64100 1.00000
  Br5 Br 0.18748 0.21225 0.42961 1.00000
  Br6 Br 0.18778 0.71006 0.42363 1.00000
  Br7 Br 0.20550 0.69468 0.89651 1.00000
  Br8 Br 0.20523 0.19782 0.89734 1.00000
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