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CsCa(TaBr3)6

Alexandria ALEX

Alex-ID: agm022432873 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CsCa(TaBr3)6
Alex-ID
agm022432873
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
808.80
ų
Cell a
10.8400
Å
Cell b
10.8400
Å
Cell c
10.8400
Å
α angle
55.60
°
β angle
55.60
°
γ angle
55.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa(TaBr3)6
Cs
1.00 · 3.8%
Ca
1.00 · 3.8%
Ta
6.00 · 23.1%
Br
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.0869
eV/atom
Corrected total energy
-132.3464
eV
Raw total energy
-132.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8841
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

CsCaBr3 Ta2Br5

Computed at

2024-12-30 07:34:07

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: agm022432873).

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 agm022432873
data_agm022432873
_cell_length_a     10.84002
_cell_length_b     10.84002
_cell_length_c     10.84002
_cell_angle_alpha  55.60406
_cell_angle_beta   55.60406
_cell_angle_gamma  55.60406
_cell_volume       808.80116
_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 0.72197 0.72197 0.72197 1.00000
  Ca1 Ca 0.99717 0.99717 0.99717 1.00000
  Ta1 Ta 0.58224 0.35751 0.69108 1.00000
  Ta2 Ta 0.69108 0.58224 0.35751 1.00000
  Ta3 Ta 0.35751 0.69108 0.58224 1.00000
  Ta4 Ta 0.41555 0.64099 0.30816 1.00000
  Ta5 Ta 0.30816 0.41555 0.64099 1.00000
  Ta6 Ta 0.64099 0.30816 0.41555 1.00000
  Br1 Br 0.30993 0.83017 0.04389 1.00000
  Br2 Br 0.04389 0.30993 0.83017 1.00000
  Br3 Br 0.83017 0.04389 0.30993 1.00000
  Br4 Br 0.68980 0.17050 0.95109 1.00000
  Br5 Br 0.95109 0.68980 0.17050 1.00000
  Br6 Br 0.17050 0.95109 0.68980 1.00000
  Br7 Br 0.42428 0.55874 0.83651 1.00000
  Br8 Br 0.83651 0.42428 0.55874 1.00000
  Br9 Br 0.55874 0.83651 0.42428 1.00000
  Br10 Br 0.56865 0.43692 0.16634 1.00000
  Br11 Br 0.16634 0.56865 0.43692 1.00000
  Br12 Br 0.43692 0.16634 0.56865 1.00000
  Br13 Br 0.36734 0.22558 0.90445 1.00000
  Br14 Br 0.90445 0.36734 0.22558 1.00000
  Br15 Br 0.22558 0.90445 0.36734 1.00000
  Br16 Br 0.63000 0.77526 0.09400 1.00000
  Br17 Br 0.09400 0.63000 0.77526 1.00000
  Br18 Br 0.77526 0.09400 0.63000 1.00000
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