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Cs2Zr2Sb2O

Alexandria ALEX

Alex-ID: agm016462899 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2Zr2Sb2O
Alex-ID
agm016462899
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
277.24
ų
Cell a
14.2431
Å
Cell b
14.2431
Å
Cell c
14.2431
Å
α angle
161.95
°
β angle
161.95
°
γ angle
25.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Zr2Sb2O
Cs
2.00 · 28.6%
Zr
2.00 · 28.6%
Sb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2453
eV/atom
Corrected total energy
-40.7291
eV
Raw total energy
-40.0268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.7322
Total magnetisation
0.1447
μB

Additional Information

Prototype ID

AB2C2D2_450_spg99

Decomposition

Cs2Zr2Sb2O

Computed at

2025-05-08 07:07:59

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: agm016462899).

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 agm016462899
data_agm016462899
_cell_length_a     14.24311
_cell_length_b     14.24311
_cell_length_c     14.24311
_cell_angle_alpha  161.95262
_cell_angle_beta   161.95262
_cell_angle_gamma  25.63064
_cell_volume       277.23511
_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 0.14695 0.14695 0.00000 1.00000
  Cs2 Cs 0.85305 0.85305 1.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.42560 0.42560 1.00000 1.00000
  Sb2 Sb 0.57440 0.57440 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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