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ZnCr3(SeO4)6

Alexandria ALEX

Alex-ID: agm021014455 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ZnCr3(SeO4)6
Alex-ID
agm021014455
Elements
4
Sites
34
Space group
R3 (#146)
Crystal system
trigonal
Volume
495.20
ų
Cell a
9.2262
Å
Cell b
9.2262
Å
Cell c
9.2262
Å
α angle
55.34
°
β angle
55.34
°
γ angle
55.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr3(SeO4)6
Zn
1.00 · 2.9%
Cr
3.00 · 8.8%
Se
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.3657
eV/atom
Corrected total energy
-216.5238
eV
Raw total energy
-193.6298
eV

Electronic Structure

Indirect band gap
0.7387
eV
Direct band gap
0.7666
eV
DOS at Fermi level
-0.6341
Total magnetisation
7.8587
μB

Additional Information

Prototype ID

AB3C6D24_0_spg146

Decomposition

ZnSeO5 Cr2(SeO4)3 SeO2

Computed at

2024-12-31 19:32:22

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: agm021014455).

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 agm021014455
data_agm021014455
_cell_length_a     9.22618
_cell_length_b     9.22618
_cell_length_c     9.22618
_cell_angle_alpha  55.33986
_cell_angle_beta   55.33986
_cell_angle_gamma  55.33986
_cell_volume       495.20169
_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
  Zn1 Zn 0.64175 0.64175 0.64175 1.00000
  Cr1 Cr 0.84743 0.84743 0.84743 1.00000
  Cr2 Cr 0.35590 0.35590 0.35590 1.00000
  Cr3 Cr 0.15282 0.15282 0.15282 1.00000
  Se1 Se 0.95969 0.53985 0.24551 1.00000
  Se2 Se 0.45935 0.75170 0.04018 1.00000
  Se3 Se 0.75170 0.04018 0.45935 1.00000
  Se4 Se 0.24551 0.95969 0.53985 1.00000
  Se5 Se 0.53985 0.24551 0.95969 1.00000
  Se6 Se 0.04018 0.45935 0.75170 1.00000
  O1 O 0.00352 0.67308 0.01535 1.00000
  O2 O 0.98809 0.31703 0.29646 1.00000
  O3 O 0.67479 0.70172 0.02137 1.00000
  O4 O 0.98318 0.01259 0.32180 1.00000
  O5 O 0.52020 0.29997 0.11625 1.00000
  O6 O 0.74168 0.62994 0.37834 1.00000
  O7 O 0.32180 0.98318 0.01259 1.00000
  O8 O 0.61253 0.25818 0.36617 1.00000
  O9 O 0.72646 0.87482 0.46371 1.00000
  O10 O 0.87482 0.46371 0.72646 1.00000
  O11 O 0.36617 0.61253 0.25818 1.00000
  O12 O 0.70172 0.02137 0.67479 1.00000
  O13 O 0.29646 0.98809 0.31703 1.00000
  O14 O 0.62994 0.37834 0.74168 1.00000
  O15 O 0.11625 0.52020 0.29997 1.00000
  O16 O 0.29997 0.11625 0.52020 1.00000
  O17 O 0.37834 0.74168 0.62994 1.00000
  O18 O 0.67308 0.01535 0.00352 1.00000
  O19 O 0.25818 0.36617 0.61253 1.00000
  O20 O 0.46371 0.72646 0.87482 1.00000
  O21 O 0.01535 0.00352 0.67308 1.00000
  O22 O 0.31703 0.29646 0.98809 1.00000
  O23 O 0.02137 0.67479 0.70172 1.00000
  O24 O 0.01259 0.32180 0.98318 1.00000
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