Navigation

HEAS Data Platform · Materials Science Database

CsTh(ZrBr3)6

Alexandria ALEX

Alex-ID: agm022448639 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CsTh(ZrBr3)6
Alex-ID
agm022448639
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
899.38
ų
Cell a
11.2082
Å
Cell b
11.2082
Å
Cell c
11.2082
Å
α angle
55.83
°
β angle
55.83
°
γ angle
55.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTh(ZrBr3)6
Cs
1.00 · 3.8%
Th
1.00 · 3.8%
Zr
6.00 · 23.1%
Br
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.4064
eV/atom
Corrected total energy
-126.2468
eV
Raw total energy
-126.2468
eV

Electronic Structure

Indirect band gap
0.3273
eV
Direct band gap
0.3273
eV
DOS at Fermi level
5.5561
Total magnetisation
3.0438
μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

ZrBr3 ZrBr2 Cs2ThBr6 ThBr4

Computed at

2024-12-20 01:54:08

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: agm022448639).

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 agm022448639
data_agm022448639
_cell_length_a     11.20815
_cell_length_b     11.20815
_cell_length_c     11.20815
_cell_angle_alpha  55.83134
_cell_angle_beta   55.83134
_cell_angle_gamma  55.83134
_cell_volume       899.38106
_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 0.27619 0.27619 0.27619 1.00000
  Th1 Th 0.00101 0.00101 0.00101 1.00000
  Zr1 Zr 0.30075 0.65162 0.40698 1.00000
  Zr2 Zr 0.65162 0.40698 0.30075 1.00000
  Zr3 Zr 0.40698 0.30075 0.65162 1.00000
  Zr4 Zr 0.69707 0.34891 0.59463 1.00000
  Zr5 Zr 0.34891 0.59463 0.69707 1.00000
  Zr6 Zr 0.59463 0.69707 0.34891 1.00000
  Br1 Br 0.96322 0.15311 0.70896 1.00000
  Br2 Br 0.15311 0.70896 0.96322 1.00000
  Br3 Br 0.70896 0.96322 0.15311 1.00000
  Br4 Br 0.03865 0.84527 0.29055 1.00000
  Br5 Br 0.84527 0.29055 0.03865 1.00000
  Br6 Br 0.29055 0.03865 0.84527 1.00000
  Br7 Br 0.16076 0.44404 0.56719 1.00000
  Br8 Br 0.44404 0.56719 0.16076 1.00000
  Br9 Br 0.56719 0.16076 0.44404 1.00000
  Br10 Br 0.83975 0.55432 0.43415 1.00000
  Br11 Br 0.55432 0.43415 0.83975 1.00000
  Br12 Br 0.43415 0.83975 0.55432 1.00000
  Br13 Br 0.09406 0.78211 0.62288 1.00000
  Br14 Br 0.78211 0.62288 0.09406 1.00000
  Br15 Br 0.62288 0.09406 0.78211 1.00000
  Br16 Br 0.90735 0.21822 0.37638 1.00000
  Br17 Br 0.21822 0.37638 0.90735 1.00000
  Br18 Br 0.37638 0.90735 0.21822 1.00000
Get direct link