Na3Cd4P6H10(ClO8)3
Alexandria ALEXAlex-ID: agm005277148 · Space group: Cm (#8)
Basic Information
Formula
Na3Cd4P6H10(ClO8)3
Alex-ID
agm005277148
Elements
6
Sites
50
Space group
Cm (#8)
Crystal system
monoclinic
Volume
637.40
ų
Cell a
8.4309
Å
Cell b
8.4309
Å
Cell c
11.3356
Å
α angle
80.60
°
β angle
80.60
°
γ angle
122.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3Cd4P6H10(ClO8)3
Na
3.00 · 6.0%
Cd
4.00 · 8.0%
P
6.00 · 12.0%
H
10.00 · 20.0%
Cl
3.00 · 6.0%
O
24.00 · 48.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0960
eV/atom
Corrected total energy
-300.0628
eV
Raw total energy
-283.2079
eV
Electronic Structure
Indirect band gap
3.7330
eV
Direct band gap
3.7440
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B3C4D6E10F24_1_spg8
Decomposition
Na3Cd4P6H10(ClO8)3
Computed at
2023-05-26 08:49:26.439206
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: agm005277148).
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 agm005277148
data_agm005277148
_cell_length_a 8.43089
_cell_length_b 8.43089
_cell_length_c 11.33557
_cell_angle_alpha 80.59714
_cell_angle_beta 80.59714
_cell_angle_gamma 122.70673
_cell_volume 637.39748
_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 0.12393 0.12393 0.12964 1.00000
Na2 Na 0.24479 0.24479 0.46757 1.00000
Na3 Na 0.71185 0.71185 0.53638 1.00000
Cd1 Cd 0.77454 0.05583 0.82729 1.00000
Cd2 Cd 0.86534 0.57867 0.17647 1.00000
Cd3 Cd 0.05583 0.77454 0.82729 1.00000
Cd4 Cd 0.57867 0.86534 0.17647 1.00000
P1 P 0.62134 0.27616 0.99582 1.00000
P2 P 0.54772 0.20955 0.66878 1.00000
P3 P 0.86499 0.19580 0.33692 1.00000
P4 P 0.27616 0.62134 0.99582 1.00000
P5 P 0.20955 0.54772 0.66878 1.00000
P6 P 0.19580 0.86499 0.33692 1.00000
H1 H 0.44342 0.18590 0.24052 1.00000
H2 H 0.37908 0.13744 0.91045 1.00000
H3 H 0.73990 0.08051 0.54462 1.00000
H4 H 0.60640 0.26215 0.46433 1.00000
H5 H 0.70227 0.44495 0.75623 1.00000
H6 H 0.18590 0.44342 0.24052 1.00000
H7 H 0.13744 0.37908 0.91045 1.00000
H8 H 0.26215 0.60640 0.46433 1.00000
H9 H 0.08051 0.73990 0.54462 1.00000
H10 H 0.44495 0.70227 0.75623 1.00000
Cl1 Cl 0.60136 0.60136 0.32104 1.00000
Cl2 Cl 0.87402 0.87402 0.00469 1.00000
Cl3 Cl 0.93806 0.93806 0.68470 1.00000
O1 O 0.40117 0.18163 0.98763 1.00000
O2 O 0.32230 0.09739 0.31973 1.00000
O3 O 0.66034 0.11468 0.00083 1.00000
O4 O 0.35727 0.07772 0.77815 1.00000
O5 O 0.61846 0.32879 0.11941 1.00000
O6 O 0.83076 0.09093 0.23729 1.00000
O7 O 0.49660 0.22499 0.54037 1.00000
O8 O 0.77327 0.03740 0.47044 1.00000
O9 O 0.68866 0.14729 0.65904 1.00000
O10 O 0.78938 0.32462 0.34200 1.00000
O11 O 0.18163 0.40117 0.98763 1.00000
O12 O 0.65859 0.42959 0.67661 1.00000
O13 O 0.09739 0.32230 0.31973 1.00000
O14 O 0.11468 0.66034 0.00083 1.00000
O15 O 0.76453 0.45570 0.87839 1.00000
O16 O 0.07772 0.35727 0.77815 1.00000
O17 O 0.32879 0.61846 0.11941 1.00000
O18 O 0.22499 0.49660 0.54037 1.00000
O19 O 0.09093 0.83076 0.23729 1.00000
O20 O 0.03740 0.77327 0.47044 1.00000
O21 O 0.14729 0.68866 0.65904 1.00000
O22 O 0.32462 0.78938 0.34200 1.00000
O23 O 0.42959 0.65859 0.67661 1.00000
O24 O 0.45570 0.76453 0.87839 1.00000
