Cs2(ZrBr3)3

Alexandria ALEX

Alex-ID: agm005607627 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Cs2(ZrBr3)3

Alex-ID

agm005607627

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

1,076.61

Å³

Cell a

10.8606

Cell b

11.1344

Cell c

11.1344

α angle

116.62

β angle

103.59

γ angle

103.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2(ZrBr3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0433

eV/atom

Formation energy

-1.4372

eV/atom

Corrected total energy

-125.0679

Raw total energy

-125.0679

Electronic Structure

Indirect band gap

0.0975

Direct band gap

0.1049

DOS at Fermi level

10.7509

Total magnetisation

4.0039

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

ZrBr2 Cs2ZrBr6 ZrBr

Computed at

2023-06-14 00:18:14.652836

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: agm005607627).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005607627
data_agm005607627
_cell_length_a     10.86057
_cell_length_b     11.13435
_cell_length_c     11.13435
_cell_angle_alpha  116.62056
_cell_angle_beta   103.58792
_cell_angle_gamma  103.58793
_cell_volume       1076.61093
_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 0.18296 0.55379 0.23609 1.00000
  Cs2 Cs 0.81704 0.76391 0.44621 1.00000
  Cs3 Cs 0.81704 0.44621 0.76391 1.00000
  Cs4 Cs 0.18296 0.23609 0.55379 1.00000
  Zr1 Zr 0.36653 0.11548 0.11548 1.00000
  Zr2 Zr 0.63347 0.88452 0.88452 1.00000
  Zr3 Zr 0.64418 0.04604 0.22746 1.00000
  Zr4 Zr 0.35582 0.77254 0.95396 1.00000
  Zr5 Zr 0.35582 0.95396 0.77254 1.00000
  Zr6 Zr 0.64418 0.22746 0.04604 1.00000
  Br1 Br 0.50000 0.20409 0.79591 1.00000
  Br2 Br 0.18046 0.50379 0.89256 1.00000
  Br3 Br 0.18046 0.89256 0.50379 1.00000
  Br4 Br 0.81954 0.49621 0.10744 1.00000
  Br5 Br 0.78711 0.74960 0.74960 1.00000
  Br6 Br 0.21289 0.25040 0.25040 1.00000
  Br7 Br 0.51352 0.38869 0.18505 1.00000
  Br8 Br 0.48648 0.81495 0.61131 1.00000
  Br9 Br 0.48648 0.61131 0.81495 1.00000
  Br10 Br 0.51352 0.18505 0.38869 1.00000
  Br11 Br 0.17516 0.68781 0.68781 1.00000
  Br12 Br 0.81413 0.92548 0.12689 1.00000
  Br13 Br 0.81413 0.12689 0.92548 1.00000
  Br14 Br 0.18587 0.07452 0.87311 1.00000
  Br15 Br 0.18587 0.87311 0.07452 1.00000
  Br16 Br 0.50000 0.79591 0.20409 1.00000
  Br17 Br 0.82484 0.31219 0.31219 1.00000
  Br18 Br 0.81954 0.10744 0.49621 1.00000

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