CdH10CO8
Alexandria ALEXAlex-ID: agm006789413 · Space group: P2_1/c (#14)
Basic Information
Formula
CdH10CO8
Alex-ID
agm006789413
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
756.64
ų
Cell a
7.4219
Å
Cell b
7.9060
Å
Cell c
13.1995
Å
α angle
90.00
°
β angle
102.33
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdH10CO8
Cd
4.00 · 5.0%
H
40.00 · 50.0%
C
4.00 · 5.0%
O
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0181
eV/atom
Formation energy
-1.4596
eV/atom
Corrected total energy
-445.6126
eV
Raw total energy
-423.1393
eV
Electronic Structure
Indirect band gap
3.6925
eV
Direct band gap
3.6925
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABC8D10_0_spg14
Decomposition
CdCO3 H2O
Computed at
2025-02-04 18:24:14
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: agm006789413).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006789413
data_agm006789413
_cell_length_a 7.42185
_cell_length_b 7.90596
_cell_length_c 13.19947
_cell_angle_alpha 90.00000
_cell_angle_beta 102.33033
_cell_angle_gamma 90.00000
_cell_volume 756.63792
_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
Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Cd3 Cd 0.50000 0.50000 0.00000 1.00000
Cd4 Cd 0.50000 0.00000 0.50000 1.00000
H1 H 0.63368 0.37003 0.84654 1.00000
H2 H 0.36632 0.87003 0.65346 1.00000
H3 H 0.36632 0.62997 0.15346 1.00000
H4 H 0.63368 0.12997 0.34654 1.00000
H5 H 0.25443 0.45141 0.15041 1.00000
H6 H 0.74557 0.95141 0.34959 1.00000
H7 H 0.74557 0.54859 0.84959 1.00000
H8 H 0.25443 0.04859 0.65041 1.00000
H9 H 0.54494 0.27719 0.17478 1.00000
H10 H 0.45506 0.77719 0.32522 1.00000
H11 H 0.45506 0.72281 0.82522 1.00000
H12 H 0.54494 0.22281 0.67478 1.00000
H13 H 0.30248 0.79432 0.88381 1.00000
H14 H 0.69752 0.29432 0.61619 1.00000
H15 H 0.69752 0.20568 0.11619 1.00000
H16 H 0.30248 0.70568 0.38381 1.00000
H17 H 0.91037 0.34536 0.93930 1.00000
H18 H 0.08963 0.84536 0.56070 1.00000
H19 H 0.08963 0.65464 0.06070 1.00000
H20 H 0.91037 0.15464 0.43930 1.00000
H21 H 0.11800 0.30606 0.92363 1.00000
H22 H 0.88200 0.80606 0.57637 1.00000
H23 H 0.88200 0.69394 0.07637 1.00000
H24 H 0.11800 0.19394 0.42363 1.00000
H25 H 0.01666 0.31942 0.69469 1.00000
H26 H 0.98334 0.81942 0.80531 1.00000
H27 H 0.98334 0.68058 0.30531 1.00000
H28 H 0.01666 0.18058 0.19469 1.00000
H29 H 0.09922 0.50740 0.29694 1.00000
H30 H 0.90078 0.00740 0.20306 1.00000
H31 H 0.90078 0.49260 0.70306 1.00000
H32 H 0.09922 0.99260 0.79694 1.00000
H33 H 0.59823 0.59424 0.42954 1.00000
H34 H 0.40177 0.09424 0.07046 1.00000
H35 H 0.40177 0.40576 0.57046 1.00000
H36 H 0.59823 0.90576 0.92954 1.00000
H37 H 0.62192 0.41641 0.37906 1.00000
H38 H 0.37808 0.91641 0.12094 1.00000
H39 H 0.37808 0.58359 0.62094 1.00000
H40 H 0.62192 0.08359 0.87906 1.00000
C1 C 0.32875 0.25017 0.30137 1.00000
C2 C 0.67125 0.75017 0.19863 1.00000
C3 C 0.67125 0.74983 0.69863 1.00000
C4 C 0.32875 0.24983 0.80137 1.00000
O1 O 0.49772 0.27322 0.28940 1.00000
O2 O 0.50228 0.77322 0.21060 1.00000
O3 O 0.50228 0.72678 0.71060 1.00000
O4 O 0.49772 0.22678 0.78940 1.00000
O5 O 0.29767 0.15554 0.37587 1.00000
O6 O 0.70233 0.65554 0.12413 1.00000
O7 O 0.70233 0.84446 0.62413 1.00000
O8 O 0.29767 0.34446 0.87587 1.00000
O9 O 0.19207 0.32293 0.23856 1.00000
O10 O 0.80793 0.82293 0.26144 1.00000
O11 O 0.80793 0.67707 0.76144 1.00000
O12 O 0.19207 0.17707 0.73856 1.00000
O13 O 0.71458 0.45361 0.89445 1.00000
O14 O 0.28542 0.95361 0.60555 1.00000
O15 O 0.28542 0.54639 0.10555 1.00000
O16 O 0.71458 0.04639 0.39445 1.00000
O17 O 0.57160 0.25627 0.10372 1.00000
O18 O 0.42840 0.75627 0.39628 1.00000
O19 O 0.42840 0.74373 0.89628 1.00000
O20 O 0.57160 0.24373 0.60372 1.00000
O21 O 0.02341 0.22410 0.46502 1.00000
O22 O 0.97659 0.72410 0.03498 1.00000
O23 O 0.97659 0.77590 0.53498 1.00000
O24 O 0.02341 0.27590 0.96502 1.00000
O25 O 0.91674 0.39674 0.65720 1.00000
O26 O 0.08326 0.89674 0.84280 1.00000
O27 O 0.08326 0.60326 0.34280 1.00000
O28 O 0.91674 0.10326 0.15720 1.00000
O29 O 0.68351 0.49655 0.43333 1.00000
O30 O 0.31649 0.99655 0.06667 1.00000
O31 O 0.31649 0.50345 0.56667 1.00000
O32 O 0.68351 0.00345 0.93333 1.00000
