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Cs3TaBr8

Alexandria ALEX

Alex-ID: agm005963983 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cs3TaBr8
Alex-ID
agm005963983
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,011.29
ų
Cell a
10.0956
Å
Cell b
10.7549
Å
Cell c
10.7549
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TaBr8
Cs
6.00 · 25.0%
Ta
2.00 · 8.3%
Br
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.3475
eV/atom
Corrected total energy
-87.9510
eV
Raw total energy
-87.9510
eV

Electronic Structure

Indirect band gap
1.0893
eV
Direct band gap
1.1001
eV
DOS at Fermi level
-0.0368
Total magnetisation
0.1915
μB

Additional Information

Prototype ID

AB3C8_230_spg186

Decomposition

CsTaBr6 CsBr

Computed at

2023-09-07 18:56:00.573824

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: agm005963983).

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 agm005963983
data_agm005963983
_cell_length_a     10.09559
_cell_length_b     10.75489
_cell_length_c     10.75489
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       1011.28578
_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 0.69386 0.69570 0.84785 1.00000
  Cs2 Cs 0.69386 0.15215 0.30430 1.00000
  Cs3 Cs 0.69386 0.15215 0.84785 1.00000
  Cs4 Cs 0.19386 0.30430 0.15215 1.00000
  Cs5 Cs 0.19386 0.84785 0.69570 1.00000
  Cs6 Cs 0.19386 0.84785 0.15215 1.00000
  Ta1 Ta 0.15200 0.33333 0.66667 1.00000
  Ta2 Ta 0.65200 0.66667 0.33333 1.00000
  Br1 Br 0.01048 0.11013 0.55507 1.00000
  Br2 Br 0.01048 0.44493 0.88987 1.00000
  Br3 Br 0.01048 0.44493 0.55507 1.00000
  Br4 Br 0.51048 0.88987 0.44493 1.00000
  Br5 Br 0.51048 0.55507 0.11013 1.00000
  Br6 Br 0.51048 0.55507 0.44493 1.00000
  Br7 Br 0.80151 0.44489 0.22245 1.00000
  Br8 Br 0.80151 0.77755 0.55511 1.00000
  Br9 Br 0.80151 0.77755 0.22245 1.00000
  Br10 Br 0.30151 0.55511 0.77755 1.00000
  Br11 Br 0.30151 0.22245 0.44489 1.00000
  Br12 Br 0.30151 0.22245 0.77755 1.00000
  Br13 Br 0.65373 0.33333 0.66667 1.00000
  Br14 Br 0.15373 0.66667 0.33333 1.00000
  Br15 Br 0.94974 0.00000 1.00000 1.00000
  Br16 Br 0.44974 0.00000 1.00000 1.00000
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