Na2CeH2C5O11
Alexandria ALEXAlex-ID: agm005279301 · Space group: P2_1/c (#14)
Basic Information
Formula
Na2CeH2C5O11
Alex-ID
agm005279301
Elements
5
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,094.24
ų
Cell a
11.7546
Å
Cell b
7.8978
Å
Cell c
13.0211
Å
α angle
64.85
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2CeH2C5O11
Na
8.00 · 9.5%
Ce
4.00 · 4.8%
H
8.00 · 9.5%
C
20.00 · 23.8%
O
44.00 · 52.4%
Energy & Stability
Energy above hull
0.0511
eV/atom
Formation energy
-1.9640
eV/atom
Corrected total energy
-627.8176
eV
Raw total energy
-596.9168
eV
Electronic Structure
Indirect band gap
0.0309
eV
Direct band gap
0.0315
eV
DOS at Fermi level
36.8103
Total magnetisation
4.0793
μB
Additional Information
Prototype ID
AB2C2D5E11_0_spg14
Decomposition
NaHCO3 CeO2 C CO2
Computed at
2023-04-29 11:07:46.872079
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: agm005279301).
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 agm005279301
data_agm005279301
_cell_length_a 11.75464
_cell_length_b 7.89782
_cell_length_c 13.02108
_cell_angle_alpha 64.85163
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1094.24119
_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 0.80152 0.78822 0.57003 1.00000
Na2 Na 0.69848 0.78822 0.07003 1.00000
Na3 Na 0.19848 0.21178 0.42997 1.00000
Na4 Na 0.30152 0.21178 0.92997 1.00000
Na5 Na 0.19140 0.21569 0.16856 1.00000
Na6 Na 0.30860 0.21569 0.66856 1.00000
Na7 Na 0.80860 0.78431 0.83144 1.00000
Na8 Na 0.69140 0.78431 0.33144 1.00000
Ce1 Ce 0.81973 0.30148 0.82287 1.00000
Ce2 Ce 0.68027 0.30148 0.32287 1.00000
Ce3 Ce 0.18027 0.69852 0.17713 1.00000
Ce4 Ce 0.31973 0.69852 0.67713 1.00000
H1 H 0.93114 0.81458 0.34947 1.00000
H2 H 0.56886 0.81458 0.84947 1.00000
H3 H 0.06886 0.18542 0.65053 1.00000
H4 H 0.43114 0.18542 0.15053 1.00000
H5 H 0.90313 0.00574 0.35391 1.00000
H6 H 0.59687 0.00574 0.85391 1.00000
H7 H 0.09687 0.99426 0.64609 1.00000
H8 H 0.40313 0.99426 0.14609 1.00000
C1 C 0.02692 0.08124 0.01032 1.00000
C2 C 0.47308 0.08124 0.51032 1.00000
C3 C 0.97308 0.91876 0.98968 1.00000
C4 C 0.52692 0.91876 0.48968 1.00000
C5 C 0.08192 0.41828 0.73723 1.00000
C6 C 0.41808 0.41828 0.23723 1.00000
C7 C 0.91808 0.58172 0.26277 1.00000
C8 C 0.58192 0.58172 0.76277 1.00000
C9 C 0.03642 0.60931 0.72558 1.00000
C10 C 0.46358 0.60931 0.22558 1.00000
C11 C 0.96358 0.39069 0.27442 1.00000
C12 C 0.53642 0.39069 0.77442 1.00000
C13 C 0.75548 0.39117 0.54933 1.00000
C14 C 0.74452 0.39117 0.04933 1.00000
C15 C 0.24452 0.60883 0.45067 1.00000
C16 C 0.25548 0.60883 0.95067 1.00000
C17 C 0.77812 0.17932 0.59898 1.00000
C18 C 0.72188 0.17932 0.09898 1.00000
C19 C 0.22188 0.82068 0.40102 1.00000
C20 C 0.27812 0.82068 0.90102 1.00000
O1 O 0.98096 0.23985 0.96316 1.00000
O2 O 0.51904 0.23985 0.46316 1.00000
O3 O 0.01904 0.76015 0.03684 1.00000
O4 O 0.48096 0.76015 0.53684 1.00000
O5 O 0.11481 0.04135 0.07383 1.00000
O6 O 0.38519 0.04135 0.57383 1.00000
O7 O 0.88519 0.95865 0.92617 1.00000
O8 O 0.61481 0.95865 0.42617 1.00000
O9 O 0.00850 0.30339 0.73200 1.00000
O10 O 0.49150 0.30339 0.23200 1.00000
O11 O 0.99150 0.69661 0.26800 1.00000
O12 O 0.50850 0.69661 0.76800 1.00000
O13 O 0.18810 0.39100 0.74812 1.00000
O14 O 0.31190 0.39100 0.24812 1.00000
O15 O 0.81190 0.60900 0.25188 1.00000
O16 O 0.68810 0.60900 0.75188 1.00000
O17 O 0.93016 0.62144 0.74057 1.00000
O18 O 0.56984 0.62144 0.24057 1.00000
O19 O 0.06984 0.37856 0.25943 1.00000
O20 O 0.43016 0.37856 0.75943 1.00000
O21 O 0.10840 0.74092 0.69928 1.00000
O22 O 0.39160 0.74092 0.19928 1.00000
O23 O 0.89160 0.25908 0.30072 1.00000
O24 O 0.60840 0.25908 0.80072 1.00000
O25 O 0.78299 0.47421 0.61020 1.00000
O26 O 0.71701 0.47421 0.11020 1.00000
O27 O 0.21701 0.52579 0.38980 1.00000
O28 O 0.28299 0.52579 0.88980 1.00000
O29 O 0.71246 0.46772 0.45121 1.00000
O30 O 0.78754 0.46772 0.95121 1.00000
O31 O 0.28754 0.53228 0.54879 1.00000
O32 O 0.21246 0.53228 0.04879 1.00000
O33 O 0.80122 0.09923 0.70394 1.00000
O34 O 0.69878 0.09923 0.20394 1.00000
O35 O 0.19878 0.90077 0.29606 1.00000
O36 O 0.30122 0.90077 0.79606 1.00000
O37 O 0.77240 0.10344 0.53062 1.00000
O38 O 0.72760 0.10344 0.03062 1.00000
O39 O 0.22760 0.89656 0.46938 1.00000
O40 O 0.27240 0.89656 0.96938 1.00000
O41 O 0.88664 0.87035 0.39184 1.00000
O42 O 0.61336 0.87035 0.89184 1.00000
O43 O 0.11336 0.12965 0.60816 1.00000
O44 O 0.38664 0.12965 0.10816 1.00000
