ZnNiSeCl2O3
Alexandria ALEXAlex-ID: agm010876216 · Space group: Pccn (#56)
Basic Information
Formula
ZnNiSeCl2O3
Alex-ID
agm010876216
Elements
5
Sites
64
Space group
Pccn (#56)
Crystal system
orthorhombic
Volume
1,281.95
ų
Cell a
7.7328
Å
Cell b
10.5106
Å
Cell c
15.7726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnNiSeCl2O3
Zn
8.00 · 12.5%
Ni
8.00 · 12.5%
Se
8.00 · 12.5%
Cl
16.00 · 25.0%
O
24.00 · 37.5%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-1.3063
eV/atom
Corrected total energy
-307.0819
eV
Raw total energy
-272.9149
eV
Electronic Structure
Indirect band gap
3.4438
eV
Direct band gap
3.4438
eV
DOS at Fermi level
0.0000
Total magnetisation
15.5120
μB
Additional Information
Prototype ID
ABCD2E3_8_spg56
Decomposition
NiSeO3 ZnCl2
Computed at
2024-12-18 18:11:06.144198
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: agm010876216).
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 agm010876216
data_agm010876216
_cell_length_a 7.73282
_cell_length_b 10.51061
_cell_length_c 15.77261
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1281.94519
_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 0.85534 0.99518 0.10636 1.00000
Zn2 Zn 0.85534 0.50482 0.39364 1.00000
Zn3 Zn 0.64466 0.00482 0.60636 1.00000
Zn4 Zn 0.35534 0.99518 0.39364 1.00000
Zn5 Zn 0.14466 0.00482 0.89364 1.00000
Zn6 Zn 0.14466 0.49518 0.60636 1.00000
Zn7 Zn 0.35534 0.50482 0.10636 1.00000
Zn8 Zn 0.64466 0.49518 0.89364 1.00000
Ni1 Ni 0.88162 0.72463 0.95896 1.00000
Ni2 Ni 0.88162 0.77537 0.54104 1.00000
Ni3 Ni 0.38162 0.72463 0.54104 1.00000
Ni4 Ni 0.61838 0.22463 0.04104 1.00000
Ni5 Ni 0.11838 0.22463 0.45896 1.00000
Ni6 Ni 0.38162 0.77537 0.95896 1.00000
Ni7 Ni 0.61838 0.27537 0.45896 1.00000
Ni8 Ni 0.11838 0.27537 0.04104 1.00000
Se1 Se 0.71283 0.53656 0.59061 1.00000
Se2 Se 0.71283 0.96344 0.90939 1.00000
Se3 Se 0.78717 0.46344 0.09061 1.00000
Se4 Se 0.21283 0.96344 0.59061 1.00000
Se5 Se 0.28717 0.46344 0.40939 1.00000
Se6 Se 0.78717 0.03656 0.40939 1.00000
Se7 Se 0.21283 0.53656 0.90939 1.00000
Se8 Se 0.28717 0.03656 0.09061 1.00000
Cl1 Cl 0.57724 0.21089 0.60908 1.00000
Cl2 Cl 0.32723 0.88758 0.81518 1.00000
Cl3 Cl 0.42276 0.78911 0.39092 1.00000
Cl4 Cl 0.17277 0.11242 0.31518 1.00000
Cl5 Cl 0.67277 0.11242 0.18482 1.00000
Cl6 Cl 0.17277 0.38758 0.18482 1.00000
Cl7 Cl 0.57724 0.28911 0.89092 1.00000
Cl8 Cl 0.67277 0.38758 0.31518 1.00000
Cl9 Cl 0.42276 0.71089 0.10908 1.00000
Cl10 Cl 0.92276 0.78911 0.10908 1.00000
Cl11 Cl 0.07724 0.21089 0.89092 1.00000
Cl12 Cl 0.07724 0.28911 0.60908 1.00000
Cl13 Cl 0.32723 0.61242 0.68482 1.00000
Cl14 Cl 0.92276 0.71089 0.39092 1.00000
Cl15 Cl 0.82723 0.88758 0.68482 1.00000
Cl16 Cl 0.82723 0.61242 0.81518 1.00000
O1 O 0.71789 0.44718 0.49767 1.00000
O2 O 0.28211 0.94718 0.99767 1.00000
O3 O 0.21789 0.44718 0.00233 1.00000
O4 O 0.07567 0.09504 0.09209 1.00000
O5 O 0.36273 0.31930 0.44803 1.00000
O6 O 0.13727 0.81930 0.55197 1.00000
O7 O 0.71789 0.05282 0.00233 1.00000
O8 O 0.42433 0.59504 0.90791 1.00000
O9 O 0.63727 0.68070 0.55197 1.00000
O10 O 0.78211 0.55282 0.99767 1.00000
O11 O 0.28211 0.55282 0.50233 1.00000
O12 O 0.57567 0.09504 0.40791 1.00000
O13 O 0.63727 0.81930 0.94803 1.00000
O14 O 0.86273 0.18070 0.44803 1.00000
O15 O 0.21789 0.05282 0.49767 1.00000
O16 O 0.42433 0.90496 0.59209 1.00000
O17 O 0.13727 0.68070 0.94803 1.00000
O18 O 0.36273 0.18070 0.05197 1.00000
O19 O 0.92433 0.59504 0.59209 1.00000
O20 O 0.86273 0.31930 0.05197 1.00000
O21 O 0.57567 0.40496 0.09209 1.00000
O22 O 0.07567 0.40496 0.40791 1.00000
O23 O 0.92433 0.90496 0.90791 1.00000
O24 O 0.78211 0.94718 0.50233 1.00000
