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Cs2ZrZnSe4

Alexandria ALEX

Alex-ID: agm016750436 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2ZrZnSe4
Alex-ID
agm016750436
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
610.31
ų
Cell a
15.2219
Å
Cell b
13.5928
Å
Cell c
8.1108
Å
α angle
85.10
°
β angle
62.84
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrZnSe4
Cs
4.00 · 25.0%
Zr
2.00 · 12.5%
Zn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.2144
eV/atom
Corrected total energy
-70.4331
eV
Raw total energy
-70.4331
eV

Electronic Structure

Indirect band gap
2.4723
eV
Direct band gap
2.4723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs2ZrSe3 ZnSe

Computed at

2025-02-22 14:27:49

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: agm016750436).

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 agm016750436
data_agm016750436
_cell_length_a     15.22187
_cell_length_b     13.59282
_cell_length_c     8.11081
_cell_angle_alpha  85.09732
_cell_angle_beta   62.83710
_cell_angle_gamma  32.06558
_cell_volume       610.30570
_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 0.82209 0.82209 0.17791 1.00000
  Cs2 Cs 0.17791 0.17791 0.82209 1.00000
  Cs3 Cs 0.42791 0.42791 0.07209 1.00000
  Cs4 Cs 0.07209 0.07209 0.42791 1.00000
  Zr1 Zr 0.25000 0.25000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.70348 0.40262 0.10450 1.00000
  Se2 Se 0.78940 0.10450 0.40262 1.00000
  Se3 Se 0.10450 0.78940 0.70348 1.00000
  Se4 Se 0.40262 0.70348 0.78940 1.00000
  Se5 Se 0.54652 0.84738 0.14550 1.00000
  Se6 Se 0.46060 0.14550 0.84738 1.00000
  Se7 Se 0.14550 0.46060 0.54652 1.00000
  Se8 Se 0.84738 0.54652 0.46060 1.00000
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