Ce8Nb5Zn3O28
Alexandria ALEXAlex-ID: agm017376578 · Space group: C2 (#5)
Basic Information
Formula
Ce8Nb5Zn3O28
Alex-ID
agm017376578
Elements
4
Sites
44
Space group
C2 (#5)
Crystal system
monoclinic
Volume
598.99
ų
Cell a
7.7358
Å
Cell b
7.7358
Å
Cell c
11.7409
Å
α angle
80.36
°
β angle
99.64
°
γ angle
119.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce8Nb5Zn3O28
Ce
8.00 · 18.2%
Nb
5.00 · 11.4%
Zn
3.00 · 6.8%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0202
eV/atom
Formation energy
-3.3201
eV/atom
Corrected total energy
-386.5674
eV
Raw total energy
-366.9033
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
43.5774
Total magnetisation
7.1072
μB
Additional Information
Prototype ID
A3B5C8D28_0_spg5
Decomposition
CeNbO4 CeO2 Zn ZnO
Computed at
2025-04-01 09:28:19
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: agm017376578).
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 agm017376578
data_agm017376578
_cell_length_a 7.73583
_cell_length_b 7.73583
_cell_length_c 11.74088
_cell_angle_alpha 80.36091
_cell_angle_beta 99.63909
_cell_angle_gamma 119.66065
_cell_volume 598.98857
_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 0.50339 0.25307 0.25667 1.00000
Ce2 Ce 0.25307 0.50339 0.74333 1.00000
Ce3 Ce 0.50384 0.75020 0.24950 1.00000
Ce4 Ce 0.75020 0.50384 0.75050 1.00000
Ce5 Ce 0.75563 0.98580 0.77761 1.00000
Ce6 Ce 0.98580 0.75563 0.22239 1.00000
Ce7 Ce 0.23727 0.00960 0.71199 1.00000
Ce8 Ce 0.00960 0.23727 0.28801 1.00000
Nb1 Nb 0.62002 0.12182 0.00407 1.00000
Nb2 Nb 0.12182 0.62002 0.99593 1.00000
Nb3 Nb 0.37550 0.87967 0.49238 1.00000
Nb4 Nb 0.87967 0.37550 0.50762 1.00000
Nb5 Nb 0.13122 0.13122 0.00000 1.00000
Zn1 Zn 0.46493 0.46493 0.50000 1.00000
Zn2 Zn 0.54667 0.54667 0.00000 1.00000
Zn3 Zn 0.86008 0.86008 0.50000 1.00000
O1 O 0.84601 0.87925 0.31724 1.00000
O2 O 0.87925 0.84601 0.68276 1.00000
O3 O 0.15044 0.12518 0.17480 1.00000
O4 O 0.12518 0.15044 0.82520 1.00000
O5 O 0.44147 0.23318 0.03221 1.00000
O6 O 0.23318 0.44147 0.96779 1.00000
O7 O 0.54306 0.76194 0.46140 1.00000
O8 O 0.76194 0.54306 0.53860 1.00000
O9 O 0.57537 0.16032 0.46809 1.00000
O10 O 0.16032 0.57537 0.53191 1.00000
O11 O 0.42812 0.83870 0.02950 1.00000
O12 O 0.83870 0.42812 0.97050 1.00000
O13 O 0.13845 0.55496 0.16828 1.00000
O14 O 0.55496 0.13845 0.83172 1.00000
O15 O 0.86290 0.44604 0.33357 1.00000
O16 O 0.44604 0.86290 0.66643 1.00000
O17 O 0.40502 0.36328 0.65963 1.00000
O18 O 0.36328 0.40502 0.34037 1.00000
O19 O 0.58992 0.63797 0.84097 1.00000
O20 O 0.63797 0.58992 0.15903 1.00000
O21 O 0.68625 0.11786 0.18375 1.00000
O22 O 0.11786 0.68625 0.81625 1.00000
O23 O 0.31252 0.89031 0.31291 1.00000
O24 O 0.89031 0.31252 0.68709 1.00000
O25 O 0.84615 0.06958 0.98247 1.00000
O26 O 0.06958 0.84615 0.01753 1.00000
O27 O 0.16956 0.94171 0.51873 1.00000
O28 O 0.94171 0.16956 0.48127 1.00000
