Na2CeO3
Alexandria ALEXAlex-ID: agm005281368 · Space group: C2/c (#15)
Basic Information
Formula
Na2CeO3
Alex-ID
agm005281368
Elements
3
Sites
72
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,057.39
ų
Cell a
6.0514
Å
Cell b
6.0514
Å
Cell c
33.8151
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2CeO3
Na
24.00 · 33.3%
Ce
12.00 · 16.7%
O
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0034
eV/atom
Formation energy
-2.8358
eV/atom
Corrected total energy
-485.5380
eV
Raw total energy
-460.2556
eV
Electronic Structure
Indirect band gap
2.2853
eV
Direct band gap
2.2853
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
AB2C3_6278_spg15
Decomposition
Na2CeO3
Computed at
2024-10-11 00:37:37
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: agm005281368).
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 agm005281368
data_agm005281368
_cell_length_a 6.05142
_cell_length_b 6.05142
_cell_length_c 33.81506
_cell_angle_alpha 95.00694
_cell_angle_beta 95.00694
_cell_angle_gamma 119.86902
_cell_volume 1057.38819
_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
Na1 Na 0.17817 0.82557 0.83339 1.00000
Na2 Na 0.18333 0.84198 0.49991 1.00000
Na3 Na 0.08443 0.41557 0.75000 1.00000
Na4 Na 0.16359 0.83280 0.16674 1.00000
Na5 Na 0.33280 0.66359 0.66673 1.00000
Na6 Na 0.99108 0.00542 0.66665 1.00000
Na7 Na 0.32557 0.67817 0.33339 1.00000
Na8 Na 0.58858 0.91880 0.91666 1.00000
Na9 Na 0.00892 0.99458 0.33335 1.00000
Na10 Na 0.34198 0.68333 0.99991 1.00000
Na11 Na 0.58120 0.91142 0.58334 1.00000
Na12 Na 0.00000 0.00000 0.00000 1.00000
Na13 Na 0.49458 0.50892 0.83335 1.00000
Na14 Na 0.50000 0.50000 0.50000 1.00000
Na15 Na 0.50542 0.49108 0.16665 1.00000
Na16 Na 0.41880 0.08858 0.41666 1.00000
Na17 Na 0.65802 0.31667 0.00009 1.00000
Na18 Na 0.41142 0.08120 0.08334 1.00000
Na19 Na 0.67443 0.32183 0.66661 1.00000
Na20 Na 0.66720 0.33641 0.33327 1.00000
Na21 Na 0.83641 0.16720 0.83326 1.00000
Na22 Na 0.91557 0.58443 0.25000 1.00000
Na23 Na 0.81667 0.15802 0.50009 1.00000
Na24 Na 0.82183 0.17443 0.16661 1.00000
Ce1 Ce 0.08486 0.42042 0.41667 1.00000
Ce2 Ce 0.07958 0.41514 0.08333 1.00000
Ce3 Ce 0.25474 0.25158 0.91666 1.00000
Ce4 Ce 0.24842 0.24526 0.58334 1.00000
Ce5 Ce 0.24839 0.25161 0.25000 1.00000
Ce6 Ce 0.58272 0.91728 0.25000 1.00000
Ce7 Ce 0.41728 0.08272 0.75000 1.00000
Ce8 Ce 0.75161 0.74839 0.75000 1.00000
Ce9 Ce 0.75158 0.75474 0.41666 1.00000
Ce10 Ce 0.74526 0.74842 0.08334 1.00000
Ce11 Ce 0.92042 0.58486 0.91667 1.00000
Ce12 Ce 0.91514 0.57958 0.58333 1.00000
O1 O 0.25896 0.95360 0.95360 1.00000
O2 O 0.25157 0.94785 0.61920 1.00000
O3 O 0.98928 0.31977 0.95252 1.00000
O4 O 0.31715 0.98614 0.28695 1.00000
O5 O 0.98221 0.31345 0.62034 1.00000
O6 O 0.18655 0.51779 0.87966 1.00000
O7 O 0.94961 0.25355 0.28586 1.00000
O8 O 0.18023 0.51072 0.54748 1.00000
O9 O 0.11859 0.08472 0.78587 1.00000
O10 O 0.48614 0.81715 0.78695 1.00000
O11 O 0.24645 0.55039 0.21414 1.00000
O12 O 0.08760 0.12196 0.45253 1.00000
O13 O 0.45360 0.75896 0.45360 1.00000
O14 O 0.08093 0.11655 0.11914 1.00000
O15 O 0.41528 0.38141 0.71413 1.00000
O16 O 0.62196 0.58760 0.95253 1.00000
O17 O 0.44785 0.75157 0.11920 1.00000
O18 O 0.38345 0.41907 0.38086 1.00000
O19 O 0.61655 0.58093 0.61914 1.00000
O20 O 0.55215 0.24843 0.88080 1.00000
O21 O 0.37804 0.41240 0.04747 1.00000
O22 O 0.58472 0.61859 0.28587 1.00000
O23 O 0.91907 0.88345 0.88086 1.00000
O24 O 0.54640 0.24104 0.54640 1.00000
O25 O 0.91240 0.87804 0.54747 1.00000
O26 O 0.75355 0.44961 0.78586 1.00000
O27 O 0.51386 0.18285 0.21305 1.00000
O28 O 0.88141 0.91528 0.21413 1.00000
O29 O 0.81977 0.48928 0.45252 1.00000
O30 O 0.05039 0.74645 0.71414 1.00000
O31 O 0.81345 0.48221 0.12034 1.00000
O32 O 0.01779 0.68655 0.37966 1.00000
O33 O 0.68285 0.01386 0.71305 1.00000
O34 O 0.01072 0.68023 0.04748 1.00000
O35 O 0.74843 0.05215 0.38080 1.00000
O36 O 0.74104 0.04640 0.04640 1.00000
