Ce16O27
Alexandria ALEXAlex-ID: agm005289930 · Space group: P1 (#1)
Basic Information
Formula
Ce16O27
Alex-ID
agm005289930
Elements
2
Sites
86
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,361.06
ų
Cell a
9.5579
Å
Cell b
9.6028
Å
Cell c
19.2249
Å
α angle
109.55
°
β angle
109.45
°
γ angle
109.25
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce16O27
Ce
32.00 · 37.2%
O
54.00 · 62.8%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-3.8938
eV/atom
Corrected total energy
-792.4899
eV
Raw total energy
-754.5662
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
132.2408
Total magnetisation
20.4695
μB
Additional Information
Prototype ID
A16B27_0_spg1
Decomposition
Ce7O12 Ce2O3
Computed at
2023-05-03 14:49:03.762420
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: agm005289930).
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 agm005289930
data_agm005289930
_cell_length_a 9.55789
_cell_length_b 9.60282
_cell_length_c 19.22489
_cell_angle_alpha 109.55218
_cell_angle_beta 109.44500
_cell_angle_gamma 109.25228
_cell_volume 1361.05958
_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 0.01548 0.74462 0.88283 1.00000
Ce2 Ce 0.24710 0.99568 0.62629 1.00000
Ce3 Ce 0.00913 0.99658 0.75116 1.00000
Ce4 Ce 0.97646 0.50373 0.50122 1.00000
Ce5 Ce 0.24804 0.24658 0.98751 1.00000
Ce6 Ce 0.24749 0.72493 0.73773 1.00000
Ce7 Ce 0.27270 0.52744 0.88521 1.00000
Ce8 Ce 0.02550 0.75096 0.38578 1.00000
Ce9 Ce 0.23184 0.98214 0.12686 1.00000
Ce10 Ce 0.50143 0.27763 0.87375 1.00000
Ce11 Ce 0.47529 0.48200 0.73758 1.00000
Ce12 Ce 0.00007 0.49623 0.99876 1.00000
Ce13 Ce 0.99975 0.02426 0.25214 1.00000
Ce14 Ce 0.24832 0.22518 0.49632 1.00000
Ce15 Ce 0.52423 0.77027 0.63884 1.00000
Ce16 Ce 0.25524 0.73191 0.24060 1.00000
Ce17 Ce 0.25730 0.50561 0.36463 1.00000
Ce18 Ce 0.72281 0.47402 0.61612 1.00000
Ce19 Ce 0.73569 0.25677 0.75207 1.00000
Ce20 Ce 0.74793 0.75524 0.51360 1.00000
Ce21 Ce 0.49120 0.26600 0.37404 1.00000
Ce22 Ce 0.50714 0.99509 0.51185 1.00000
Ce23 Ce 0.50857 0.49827 0.24953 1.00000
Ce24 Ce 0.77677 0.02029 0.87755 1.00000
Ce25 Ce 0.50483 0.73023 0.12794 1.00000
Ce26 Ce 0.99373 0.24531 0.61210 1.00000
Ce27 Ce 0.72728 0.47686 0.11347 1.00000
Ce28 Ce 0.76793 0.27541 0.26154 1.00000
Ce29 Ce 0.75142 0.75437 0.01192 1.00000
Ce30 Ce 0.49491 0.00037 0.99836 1.00000
Ce31 Ce 0.76771 0.02095 0.37284 1.00000
Ce32 Ce 0.97329 0.24682 0.12082 1.00000
O1 O 0.00432 0.48687 0.86863 1.00000
O2 O 0.25145 0.97485 0.75492 1.00000
O3 O 0.25543 0.77038 0.86918 1.00000
O4 O 0.23504 0.26025 0.86234 1.00000
O5 O 0.99217 0.02203 0.63658 1.00000
O6 O 0.22451 0.47292 0.74368 1.00000
O7 O 0.24782 0.71886 0.61347 1.00000
O8 O 0.01602 0.26960 0.49585 1.00000
O9 O 0.02713 0.50798 0.38962 1.00000
O10 O 0.23919 0.23397 0.61758 1.00000
O11 O 0.99972 0.26436 0.25027 1.00000
O12 O 0.24025 0.98201 0.25902 1.00000
O13 O 0.72518 0.98795 0.98131 1.00000
O14 O 0.52090 0.76762 0.76529 1.00000
O15 O 0.25804 0.75681 0.36460 1.00000
O16 O 0.52319 0.53830 0.87844 1.00000
O17 O 0.48828 0.22605 0.98152 1.00000
O18 O 0.25272 0.27880 0.38381 1.00000
O19 O 0.48682 0.73288 0.50674 1.00000
O20 O 0.46894 0.48854 0.60943 1.00000
O21 O 0.49079 0.25421 0.74903 1.00000
O22 O 0.00747 0.01800 0.12638 1.00000
O23 O 0.25601 0.98930 0.50335 1.00000
O24 O 0.24779 0.46821 0.23046 1.00000
O25 O 0.26666 0.75841 0.12510 1.00000
O26 O 0.02059 0.25092 0.00757 1.00000
O27 O 0.98174 0.74274 0.99293 1.00000
O28 O 0.73551 0.23874 0.87812 1.00000
O29 O 0.50075 0.00238 0.63302 1.00000
O30 O 0.75426 0.53421 0.75719 1.00000
O31 O 0.73286 0.98276 0.48124 1.00000
O32 O 0.99947 0.97159 0.86967 1.00000
O33 O 0.52455 0.76036 0.26498 1.00000
O34 O 0.52254 0.52537 0.37415 1.00000
O35 O 0.49762 0.21765 0.48893 1.00000
O36 O 0.77249 0.74723 0.64085 1.00000
O37 O 0.25600 0.49875 0.99981 1.00000
O38 O 0.73147 0.49926 0.50026 1.00000
O39 O 0.50629 0.77677 0.01741 1.00000
O40 O 0.47954 0.46793 0.12034 1.00000
O41 O 0.76138 0.24211 0.63362 1.00000
O42 O 0.47847 0.23666 0.23267 1.00000
O43 O 0.27322 0.01420 0.02115 1.00000
O44 O 0.78503 0.03463 0.75551 1.00000
O45 O 0.98620 0.51072 0.62819 1.00000
O46 O 0.72633 0.24345 0.37436 1.00000
O47 O 0.97627 0.75557 0.49597 1.00000
O48 O 0.77764 0.53731 0.26300 1.00000
O49 O 0.98555 0.96980 0.36511 1.00000
O50 O 0.77051 0.74912 0.13872 1.00000
O51 O 0.74236 0.50222 0.00023 1.00000
O52 O 0.72172 0.23233 0.12434 1.00000
O53 O 0.73422 0.01213 0.24122 1.00000
O54 O 0.99263 0.51220 0.13184 1.00000
