K3CrP8O23
Alexandria ALEXAlex-ID: agm008969895 · Space group: P4_132 (#213)
Basic Information
Formula
K3CrP8O23
Alex-ID
agm008969895
Elements
4
Sites
140
Space group
P4_132 (#213)
Crystal system
cubic
Volume
2,027.61
ų
Cell a
12.6569
Å
Cell b
12.6569
Å
Cell c
12.6569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3CrP8O23
K
12.00 · 8.6%
Cr
4.00 · 2.9%
P
32.00 · 22.9%
O
92.00 · 65.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6202
eV/atom
Corrected total energy
-1,047.8240
eV
Raw total energy
-975.1613
eV
Electronic Structure
Indirect band gap
3.2009
eV
Direct band gap
3.2009
eV
DOS at Fermi level
0.0000
Total magnetisation
11.5730
μB
Additional Information
Prototype ID
AB3C8D23_0_spg213
Decomposition
K3CrP8O23
Computed at
2024-11-12 00:05:28.677123
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: agm008969895).
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 agm008969895
data_agm008969895
_cell_length_a 12.65693
_cell_length_b 12.65693
_cell_length_c 12.65693
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2027.61359
_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 0.87500 0.46005 0.28995 1.00000
K2 K 0.37500 0.03995 0.71005 1.00000
K3 K 0.53995 0.78995 0.62500 1.00000
K4 K 0.46005 0.28995 0.87500 1.00000
K5 K 0.71005 0.37500 0.03995 1.00000
K6 K 0.78995 0.62500 0.53995 1.00000
K7 K 0.96005 0.21005 0.12500 1.00000
K8 K 0.28995 0.87500 0.46005 1.00000
K9 K 0.21005 0.12500 0.96005 1.00000
K10 K 0.03995 0.71005 0.37500 1.00000
K11 K 0.12500 0.96005 0.21005 1.00000
K12 K 0.62500 0.53995 0.78995 1.00000
Cr1 Cr 0.37500 0.62500 0.12500 1.00000
Cr2 Cr 0.62500 0.12500 0.37500 1.00000
Cr3 Cr 0.12500 0.37500 0.62500 1.00000
Cr4 Cr 0.87500 0.87500 0.87500 1.00000
P1 P 0.57101 0.86712 0.34477 1.00000
P2 P 0.40523 0.88288 0.17899 1.00000
P3 P 0.86712 0.34477 0.57101 1.00000
P4 P 0.36712 0.15523 0.42899 1.00000
P5 P 0.13288 0.84477 0.92899 1.00000
P6 P 0.15523 0.42899 0.36712 1.00000
P7 P 0.92899 0.13288 0.84477 1.00000
P8 P 0.42899 0.36712 0.15523 1.00000
P9 P 0.34477 0.57101 0.86712 1.00000
P10 P 0.09477 0.11712 0.67899 1.00000
P11 P 0.84477 0.92899 0.13288 1.00000
P12 P 0.65523 0.07101 0.63288 1.00000
P13 P 0.32101 0.59477 0.38288 1.00000
P14 P 0.90523 0.61712 0.82101 1.00000
P15 P 0.59477 0.38288 0.32101 1.00000
P16 P 0.17899 0.40523 0.88288 1.00000
P17 P 0.82101 0.90523 0.61712 1.00000
P18 P 0.38288 0.32101 0.59477 1.00000
P19 P 0.88288 0.17899 0.40523 1.00000
P20 P 0.63288 0.65523 0.07101 1.00000
P21 P 0.67899 0.09477 0.11712 1.00000
P22 P 0.61712 0.82101 0.90523 1.00000
P23 P 0.11712 0.67899 0.09477 1.00000
P24 P 0.51100 0.51100 0.51100 1.00000
P25 P 0.76100 0.73900 0.26100 1.00000
P26 P 0.26100 0.76100 0.73900 1.00000
P27 P 0.73900 0.26100 0.76100 1.00000
P28 P 0.98900 0.48900 0.01100 1.00000
P29 P 0.01100 0.98900 0.48900 1.00000
P30 P 0.48900 0.01100 0.98900 1.00000
P31 P 0.23900 0.23900 0.23900 1.00000
P32 P 0.07101 0.63288 0.65523 1.00000
O1 O 0.17142 0.17142 0.17142 1.00000
O2 O 0.42142 0.07858 0.92142 1.00000
O3 O 0.07858 0.92142 0.42142 1.00000
O4 O 0.92142 0.42142 0.07858 1.00000
O5 O 0.67142 0.32858 0.82858 1.00000
O6 O 0.32858 0.82858 0.67142 1.00000
O7 O 0.82858 0.67142 0.32858 1.00000
O8 O 0.57858 0.57858 0.57858 1.00000
O9 O 0.92156 0.00592 0.17632 1.00000
O10 O 0.42156 0.49408 0.82368 1.00000
O11 O 0.00592 0.17632 0.92156 1.00000
O12 O 0.99408 0.67632 0.57844 1.00000
O13 O 0.17632 0.92156 0.00592 1.00000
O14 O 0.32368 0.07844 0.50592 1.00000
O15 O 0.67156 0.42632 0.24408 1.00000
O16 O 0.17156 0.07368 0.75592 1.00000
O17 O 0.32844 0.92632 0.25592 1.00000
O18 O 0.07368 0.75592 0.17156 1.00000
O19 O 0.25592 0.32844 0.92632 1.00000
O20 O 0.75592 0.17156 0.07368 1.00000
O21 O 0.42632 0.24408 0.67156 1.00000
O22 O 0.24408 0.67156 0.42632 1.00000
O23 O 0.92632 0.25592 0.32844 1.00000
O24 O 0.57368 0.74408 0.82844 1.00000
O25 O 0.74408 0.82844 0.57368 1.00000
O26 O 0.82368 0.42156 0.49408 1.00000
O27 O 0.67632 0.57844 0.99408 1.00000
O28 O 0.50592 0.32368 0.07844 1.00000
O29 O 0.49408 0.82368 0.42156 1.00000
O30 O 0.57844 0.99408 0.67632 1.00000
O31 O 0.07844 0.50592 0.32368 1.00000
O32 O 0.82844 0.57368 0.74408 1.00000
O33 O 0.12500 0.72650 0.97650 1.00000
O34 O 0.27350 0.47650 0.37500 1.00000
O35 O 0.22510 0.82289 0.84064 1.00000
O36 O 0.97650 0.12500 0.72650 1.00000
O37 O 0.72650 0.97650 0.12500 1.00000
O38 O 0.02350 0.62500 0.77350 1.00000
O39 O 0.47650 0.37500 0.27350 1.00000
O40 O 0.22650 0.52350 0.87500 1.00000
O41 O 0.77350 0.02350 0.62500 1.00000
O42 O 0.37500 0.27350 0.47650 1.00000
O43 O 0.87500 0.22650 0.52350 1.00000
O44 O 0.62500 0.77350 0.02350 1.00000
O45 O 0.82289 0.84064 0.22510 1.00000
O46 O 0.32289 0.65936 0.77490 1.00000
O47 O 0.84064 0.22510 0.82289 1.00000
O48 O 0.15936 0.72510 0.67711 1.00000
O49 O 0.53365 0.62935 0.13130 1.00000
O50 O 0.78365 0.11870 0.37935 1.00000
O51 O 0.28365 0.38130 0.62065 1.00000
O52 O 0.88130 0.87935 0.71635 1.00000
O53 O 0.11870 0.37935 0.78365 1.00000
O54 O 0.62065 0.28365 0.38130 1.00000
O55 O 0.87935 0.71635 0.88130 1.00000
O56 O 0.13130 0.53365 0.62935 1.00000
O57 O 0.62935 0.13130 0.53365 1.00000
O58 O 0.87065 0.86870 0.03365 1.00000
O59 O 0.63130 0.96635 0.37065 1.00000
O60 O 0.37065 0.63130 0.96635 1.00000
O61 O 0.36870 0.46635 0.12935 1.00000
O62 O 0.86870 0.03365 0.87065 1.00000
O63 O 0.12935 0.36870 0.46635 1.00000
O64 O 0.03365 0.87065 0.86870 1.00000
O65 O 0.46635 0.12935 0.36870 1.00000
O66 O 0.96635 0.37065 0.63130 1.00000
O67 O 0.37935 0.78365 0.11870 1.00000
O68 O 0.12065 0.21635 0.61870 1.00000
O69 O 0.38130 0.62065 0.28365 1.00000
O70 O 0.61870 0.12065 0.21635 1.00000
O71 O 0.71635 0.88130 0.87935 1.00000
O72 O 0.21635 0.61870 0.12065 1.00000
O73 O 0.92711 0.52490 0.90936 1.00000
O74 O 0.17711 0.34064 0.27490 1.00000
O75 O 0.67711 0.15936 0.72510 1.00000
O76 O 0.65936 0.77490 0.32289 1.00000
O77 O 0.34064 0.27490 0.17711 1.00000
O78 O 0.72510 0.67711 0.15936 1.00000
O79 O 0.77490 0.32289 0.65936 1.00000
O80 O 0.90936 0.92711 0.52490 1.00000
O81 O 0.52490 0.90936 0.92711 1.00000
O82 O 0.97510 0.09064 0.42711 1.00000
O83 O 0.40936 0.57289 0.47510 1.00000
O84 O 0.47510 0.40936 0.57289 1.00000
O85 O 0.59064 0.07289 0.02490 1.00000
O86 O 0.09064 0.42711 0.97510 1.00000
O87 O 0.02490 0.59064 0.07289 1.00000
O88 O 0.42711 0.97510 0.09064 1.00000
O89 O 0.07289 0.02490 0.59064 1.00000
O90 O 0.57289 0.47510 0.40936 1.00000
O91 O 0.27490 0.17711 0.34064 1.00000
O92 O 0.52350 0.87500 0.22650 1.00000
