Cd6P4H14O23
Alexandria ALEXAlex-ID: agm006392004 · Space group: P-1 (#2)
Basic Information
Formula
Cd6P4H14O23
Alex-ID
agm006392004
Elements
4
Sites
94
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,091.40
ų
Cell a
8.8549
Å
Cell b
10.0555
Å
Cell c
13.0938
Å
α angle
71.75
°
β angle
82.57
°
γ angle
81.77
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cd6P4H14O23
Cd
12.00 · 12.8%
P
8.00 · 8.5%
H
28.00 · 29.8%
O
46.00 · 48.9%
Energy & Stability
Energy above hull
0.0050
eV/atom
Formation energy
-1.8532
eV/atom
Corrected total energy
-547.3561
eV
Raw total energy
-515.0507
eV
Electronic Structure
Indirect band gap
2.8157
eV
Direct band gap
2.8166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3893
μB
Additional Information
Prototype ID
A4B6C14D23_0_spg2
Decomposition
Cd3(PO4)2 H2O
Computed at
2024-11-08 01:42:23.484717
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: agm006392004).
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 agm006392004
data_agm006392004
_cell_length_a 8.85493
_cell_length_b 10.05547
_cell_length_c 13.09383
_cell_angle_alpha 71.75244
_cell_angle_beta 82.57095
_cell_angle_gamma 81.76573
_cell_volume 1091.40375
_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 0.96754 0.60150 0.87276 1.00000
Cd2 Cd 0.03246 0.39850 0.12724 1.00000
Cd3 Cd 0.56723 0.61198 0.88068 1.00000
Cd4 Cd 0.43277 0.38802 0.11932 1.00000
Cd5 Cd 0.06947 0.88120 0.61515 1.00000
Cd6 Cd 0.93053 0.11880 0.38485 1.00000
Cd7 Cd 0.47124 0.85474 0.60790 1.00000
Cd8 Cd 0.52876 0.14526 0.39210 1.00000
Cd9 Cd 0.18330 0.59531 0.50620 1.00000
Cd10 Cd 0.81670 0.40469 0.49380 1.00000
Cd11 Cd 0.35996 0.67287 0.23942 1.00000
Cd12 Cd 0.64004 0.32713 0.76058 1.00000
P1 P 0.78745 0.29174 0.98263 1.00000
P2 P 0.21255 0.70826 0.01737 1.00000
P3 P 0.31352 0.55156 0.72486 1.00000
P4 P 0.68648 0.44844 0.27514 1.00000
P5 P 0.81770 0.63856 0.63687 1.00000
P6 P 0.18230 0.36144 0.36313 1.00000
P7 P 0.71428 0.08194 0.62884 1.00000
P8 P 0.28572 0.91806 0.37116 1.00000
H1 H 0.07026 0.86266 0.84556 1.00000
H2 H 0.92974 0.13734 0.15444 1.00000
H3 H 0.89462 0.90895 0.79520 1.00000
H4 H 0.10538 0.09105 0.20480 1.00000
H5 H 0.73983 0.76887 0.98257 1.00000
H6 H 0.26017 0.23113 0.01743 1.00000
H7 H 0.75306 0.60503 0.05713 1.00000
H8 H 0.24694 0.39497 0.94287 1.00000
H9 H 0.20914 0.09892 0.66969 1.00000
H10 H 0.79086 0.90108 0.33031 1.00000
H11 H 0.24864 0.12258 0.54453 1.00000
H12 H 0.75136 0.87742 0.45547 1.00000
H13 H 0.55118 0.91077 0.78633 1.00000
H14 H 0.44882 0.08923 0.21367 1.00000
H15 H 0.37416 0.85989 0.83852 1.00000
H16 H 0.62584 0.14011 0.16148 1.00000
H17 H 0.57181 0.87377 0.08447 1.00000
H18 H 0.42819 0.12623 0.91553 1.00000
H19 H 0.65078 0.81128 0.19244 1.00000
H20 H 0.34922 0.18872 0.80756 1.00000
H21 H 0.20253 0.31680 0.70815 1.00000
H22 H 0.79747 0.68320 0.29185 1.00000
H23 H 0.07490 0.23063 0.78933 1.00000
H24 H 0.92510 0.76937 0.21067 1.00000
H25 H 0.75664 0.01634 0.98553 1.00000
H26 H 0.24336 0.98366 0.01447 1.00000
H27 H 0.69525 0.99062 0.88586 1.00000
H28 H 0.30475 0.00938 0.11414 1.00000
O1 O 0.92003 0.37872 0.98199 1.00000
O2 O 0.07997 0.62128 0.01801 1.00000
O3 O 0.78862 0.15837 0.08330 1.00000
O4 O 0.21138 0.84163 0.91670 1.00000
O5 O 0.62839 0.38406 0.98460 1.00000
O6 O 0.37161 0.61594 0.01540 1.00000
O7 O 0.81236 0.24601 0.87800 1.00000
O8 O 0.18764 0.75399 0.12200 1.00000
O9 O 0.20266 0.51270 0.82799 1.00000
O10 O 0.79734 0.48730 0.17201 1.00000
O11 O 0.29450 0.46214 0.65004 1.00000
O12 O 0.70550 0.53786 0.34996 1.00000
O13 O 0.28420 0.71189 0.66002 1.00000
O14 O 0.71580 0.28811 0.33998 1.00000
O15 O 0.48136 0.52244 0.75754 1.00000
O16 O 0.51864 0.47756 0.24246 1.00000
O17 O 0.70057 0.74640 0.56793 1.00000
O18 O 0.29943 0.25360 0.43207 1.00000
O19 O 0.81433 0.48669 0.63022 1.00000
O20 O 0.18567 0.51331 0.36978 1.00000
O21 O 0.78722 0.63383 0.75812 1.00000
O22 O 0.21278 0.36617 0.24188 1.00000
O23 O 0.98254 0.68349 0.59521 1.00000
O24 O 0.01746 0.31651 0.40479 1.00000
O25 O 0.71070 0.99026 0.74841 1.00000
O26 O 0.28930 0.00974 0.25159 1.00000
O27 O 0.87244 0.05203 0.56800 1.00000
O28 O 0.12756 0.94797 0.43200 1.00000
O29 O 0.58355 0.05566 0.57132 1.00000
O30 O 0.41645 0.94434 0.42868 1.00000
O31 O 0.69358 0.24267 0.62059 1.00000
O32 O 0.30642 0.75733 0.37941 1.00000
O33 O 0.99474 0.84832 0.79752 1.00000
O34 O 0.00526 0.15168 0.20248 1.00000
O35 O 0.74160 0.67009 0.98124 1.00000
O36 O 0.25840 0.32991 0.01876 1.00000
O37 O 0.23339 0.04654 0.61528 1.00000
O38 O 0.76661 0.95346 0.38472 1.00000
O39 O 0.47395 0.84216 0.79417 1.00000
O40 O 0.52605 0.15784 0.20583 1.00000
O41 O 0.55051 0.82503 0.16200 1.00000
O42 O 0.44949 0.17497 0.83800 1.00000
O43 O 0.17335 0.21949 0.74744 1.00000
O44 O 0.82665 0.78051 0.25256 1.00000
O45 O 0.70409 0.95028 0.96475 1.00000
O46 O 0.29591 0.04972 0.03525 1.00000
