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CsAc(GeBr4)2

Alexandria ALEX

Alex-ID: agm004898366 · Space group: P-1 (#2)

Basic Information

Formula
CsAc(GeBr4)2
Alex-ID
agm004898366
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
534.72
ų
Cell a
7.4393
Å
Cell b
6.8568
Å
Cell c
10.5650
Å
α angle
89.95
°
β angle
85.76
°
γ angle
84.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAc(GeBr4)2
Cs
1.00 · 8.3%
Ac
1.00 · 8.3%
Ge
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.2275
eV/atom
Corrected total energy
-42.3128
eV
Raw total energy
-42.3128
eV

Electronic Structure

Indirect band gap
3.1745
eV
Direct band gap
3.2088
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_353_spg2

Decomposition

CsGeBr3 AcBr3 GeBr2

Computed at

2022-12-23 06:12:46.736691

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: agm004898366).

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 agm004898366
data_agm004898366
_cell_length_a     7.43931
_cell_length_b     6.85681
_cell_length_c     10.56497
_cell_angle_alpha  89.94611
_cell_angle_beta   85.75564
_cell_angle_gamma  84.24570
_cell_volume       534.72110
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.45872 0.44572 0.78650 1.00000
  Ge2 Ge 0.54128 0.55428 0.21350 1.00000
  Br1 Br 0.18008 0.76002 0.20350 1.00000
  Br2 Br 0.66939 0.75426 0.02370 1.00000
  Br3 Br 0.85219 0.27699 0.21738 1.00000
  Br4 Br 0.81992 0.23998 0.79650 1.00000
  Br5 Br 0.33061 0.24574 0.97630 1.00000
  Br6 Br 0.14781 0.72301 0.78262 1.00000
  Br7 Br 0.61084 0.74879 0.39446 1.00000
  Br8 Br 0.38916 0.25121 0.60554 1.00000
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