K3Cd2P5O16
Alexandria ALEXAlex-ID: agm008635147 · Space group: P2/c (#13)
Basic Information
Formula
K3Cd2P5O16
Alex-ID
agm008635147
Elements
4
Sites
52
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
828.51
ų
Cell a
7.2951
Å
Cell b
5.6695
Å
Cell c
20.0411
Å
α angle
88.29
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Cd2P5O16
K
6.00 · 11.5%
Cd
4.00 · 7.7%
P
10.00 · 19.2%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0100
eV/atom
Formation energy
-2.5397
eV/atom
Corrected total energy
-355.1354
eV
Raw total energy
-332.6621
eV
Electronic Structure
Indirect band gap
3.8959
eV
Direct band gap
3.9151
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0033
μB
Additional Information
Prototype ID
A2B3C5D16_0_spg13
Decomposition
KCd6P7O24 KPO3
Computed at
2024-10-31 07:35:04.971070
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: agm008635147).
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 agm008635147
data_agm008635147
_cell_length_a 7.29506
_cell_length_b 5.66949
_cell_length_c 20.04105
_cell_angle_alpha 88.28785
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 828.51303
_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
K1 K 0.66390 0.75294 0.97144 1.00000
K2 K 0.07783 0.00000 0.25000 1.00000
K3 K 0.33610 0.24706 0.02856 1.00000
K4 K 0.33610 0.75294 0.47144 1.00000
K5 K 0.92217 0.00000 0.75000 1.00000
K6 K 0.66390 0.24706 0.52856 1.00000
Cd1 Cd 0.18383 0.76693 0.90516 1.00000
Cd2 Cd 0.18383 0.23307 0.59484 1.00000
Cd3 Cd 0.81617 0.23307 0.09484 1.00000
Cd4 Cd 0.81617 0.76693 0.40516 1.00000
P1 P 0.72148 0.50000 0.25000 1.00000
P2 P 0.27852 0.50000 0.75000 1.00000
P3 P 0.48124 0.28110 0.86766 1.00000
P4 P 0.48124 0.71890 0.63234 1.00000
P5 P 0.86564 0.73208 0.58404 1.00000
P6 P 0.51876 0.71890 0.13234 1.00000
P7 P 0.13436 0.73208 0.08404 1.00000
P8 P 0.13436 0.26792 0.41596 1.00000
P9 P 0.51876 0.28110 0.36766 1.00000
P10 P 0.86564 0.26792 0.91596 1.00000
O1 O 0.41596 0.47807 0.91102 1.00000
O2 O 0.58404 0.52193 0.08898 1.00000
O3 O 0.58404 0.47807 0.41102 1.00000
O4 O 0.69917 0.70542 0.64261 1.00000
O5 O 0.41596 0.52193 0.58898 1.00000
O6 O 0.57948 0.66854 0.20886 1.00000
O7 O 0.42789 0.03349 0.88926 1.00000
O8 O 0.01438 0.92344 0.11319 1.00000
O9 O 0.17189 0.34052 0.70582 1.00000
O10 O 0.23495 0.19650 0.48081 1.00000
O11 O 0.01438 0.07656 0.38681 1.00000
O12 O 0.98562 0.92344 0.61319 1.00000
O13 O 0.94731 0.48675 0.58135 1.00000
O14 O 0.82811 0.34052 0.20582 1.00000
O15 O 0.23495 0.80350 0.01919 1.00000
O16 O 0.42789 0.96651 0.61074 1.00000
O17 O 0.42052 0.33146 0.79114 1.00000
O18 O 0.94731 0.51325 0.91865 1.00000
O19 O 0.05269 0.51325 0.41865 1.00000
O20 O 0.57948 0.33146 0.29114 1.00000
O21 O 0.76505 0.19650 0.98081 1.00000
O22 O 0.17189 0.65948 0.79418 1.00000
O23 O 0.30083 0.70542 0.14261 1.00000
O24 O 0.98562 0.07656 0.88681 1.00000
O25 O 0.05269 0.48675 0.08135 1.00000
O26 O 0.57211 0.96651 0.11074 1.00000
O27 O 0.30083 0.29458 0.35739 1.00000
O28 O 0.57211 0.03349 0.38926 1.00000
O29 O 0.76505 0.80350 0.51919 1.00000
O30 O 0.69917 0.29458 0.85739 1.00000
O31 O 0.42052 0.66854 0.70886 1.00000
O32 O 0.82811 0.65948 0.29418 1.00000
