Ce3ZrS2(O2F)2
Alexandria ALEXAlex-ID: agm010729337 · Space group: Pnma (#62)
Basic Information
Formula
Ce3ZrS2(O2F)2
Alex-ID
agm010729337
Elements
5
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
771.56
ų
Cell a
3.9169
Å
Cell b
11.1667
Å
Cell c
17.6399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce3ZrS2(O2F)2
Ce
12.00 · 25.0%
Zr
4.00 · 8.3%
S
8.00 · 16.7%
O
16.00 · 33.3%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0674
eV/atom
Formation energy
-3.5416
eV/atom
Corrected total energy
-399.1111
eV
Raw total energy
-382.5668
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
72.8800
Total magnetisation
-2.1096
μB
Additional Information
Prototype ID
AB2C2D3E4_5_spg62
Decomposition
Ce4S3O4 Ce3ZrS3O4 CeF3 ZrO2
Computed at
2025-03-04 14:45:40.065565
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: agm010729337).
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 agm010729337
data_agm010729337
_cell_length_a 3.91694
_cell_length_b 11.16670
_cell_length_c 17.63994
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 771.55802
_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
Ce1 Ce 0.25000 0.29607 0.02942 1.00000
Ce2 Ce 0.25000 0.50387 0.60918 1.00000
Ce3 Ce 0.75000 0.20393 0.52942 1.00000
Ce4 Ce 0.75000 0.93037 0.69099 1.00000
Ce5 Ce 0.25000 0.56963 0.19099 1.00000
Ce6 Ce 0.25000 0.00387 0.89082 1.00000
Ce7 Ce 0.75000 0.70393 0.97058 1.00000
Ce8 Ce 0.75000 0.49613 0.39082 1.00000
Ce9 Ce 0.25000 0.06963 0.30901 1.00000
Ce10 Ce 0.75000 0.43037 0.80901 1.00000
Ce11 Ce 0.25000 0.79607 0.47058 1.00000
Ce12 Ce 0.75000 0.99613 0.10918 1.00000
Zr1 Zr 0.75000 0.30466 0.19838 1.00000
Zr2 Zr 0.25000 0.69534 0.80162 1.00000
Zr3 Zr 0.75000 0.80466 0.30162 1.00000
Zr4 Zr 0.25000 0.19534 0.69838 1.00000
S1 S 0.75000 0.21283 0.91038 1.00000
S2 S 0.25000 0.00049 0.57670 1.00000
S3 S 0.25000 0.50049 0.92330 1.00000
S4 S 0.25000 0.78717 0.08962 1.00000
S5 S 0.25000 0.28717 0.41038 1.00000
S6 S 0.75000 0.49951 0.07670 1.00000
S7 S 0.75000 0.71283 0.58962 1.00000
S8 S 0.75000 0.99951 0.42330 1.00000
O1 O 0.75000 0.15282 0.66900 1.00000
O2 O 0.25000 0.04711 0.76425 1.00000
O3 O 0.75000 0.95289 0.23575 1.00000
O4 O 0.75000 0.65282 0.83100 1.00000
O5 O 0.25000 0.82216 0.72438 1.00000
O6 O 0.75000 0.17784 0.27562 1.00000
O7 O 0.25000 0.78436 0.90963 1.00000
O8 O 0.25000 0.28436 0.59037 1.00000
O9 O 0.75000 0.67784 0.22438 1.00000
O10 O 0.75000 0.71564 0.40963 1.00000
O11 O 0.25000 0.32216 0.77562 1.00000
O12 O 0.25000 0.84718 0.33100 1.00000
O13 O 0.25000 0.54711 0.73575 1.00000
O14 O 0.75000 0.21564 0.09037 1.00000
O15 O 0.25000 0.34718 0.16900 1.00000
O16 O 0.75000 0.45289 0.26425 1.00000
F1 F 0.25000 0.56806 0.47440 1.00000
F2 F 0.75000 0.43194 0.52560 1.00000
F3 F 0.75000 0.93194 0.97440 1.00000
F4 F 0.25000 0.06806 0.02560 1.00000
F5 F 0.75000 0.92024 0.82996 1.00000
F6 F 0.25000 0.57976 0.32996 1.00000
F7 F 0.25000 0.07976 0.17004 1.00000
F8 F 0.75000 0.42024 0.67004 1.00000
