K3CrAs8O23
Alexandria ALEXAlex-ID: agm008969945 · Space group: P4_132 (#213)
Basic Information
Formula
K3CrAs8O23
Alex-ID
agm008969945
Elements
4
Sites
140
Space group
P4_132 (#213)
Crystal system
cubic
Volume
2,317.68
ų
Cell a
13.2338
Å
Cell b
13.2338
Å
Cell c
13.2338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3CrAs8O23
K
12.00 · 8.6%
Cr
4.00 · 2.9%
As
32.00 · 22.9%
O
92.00 · 65.7%
Energy & Stability
Energy above hull
0.0254
eV/atom
Formation energy
-1.7802
eV/atom
Corrected total energy
-905.8870
eV
Raw total energy
-833.2243
eV
Electronic Structure
Indirect band gap
2.3144
eV
Direct band gap
2.3252
eV
DOS at Fermi level
0.0000
Total magnetisation
11.7551
μB
Additional Information
Prototype ID
AB3C8D23_0_spg213
Decomposition
KCrAs2O7 KAs3O8
Computed at
2024-11-04 21:17:59.428750
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: agm008969945).
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 agm008969945
data_agm008969945
_cell_length_a 13.23381
_cell_length_b 13.23381
_cell_length_c 13.23381
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2317.68425
_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 0.37500 0.96339 0.78661 1.00000
K2 K 0.87500 0.53661 0.21339 1.00000
K3 K 0.03661 0.28661 0.12500 1.00000
K4 K 0.96339 0.78661 0.37500 1.00000
K5 K 0.21339 0.87500 0.53661 1.00000
K6 K 0.28661 0.12500 0.03661 1.00000
K7 K 0.46339 0.71339 0.62500 1.00000
K8 K 0.78661 0.37500 0.96339 1.00000
K9 K 0.71339 0.62500 0.46339 1.00000
K10 K 0.53661 0.21339 0.87500 1.00000
K11 K 0.62500 0.46339 0.71339 1.00000
K12 K 0.12500 0.03661 0.28661 1.00000
Cr1 Cr 0.87500 0.12500 0.62500 1.00000
Cr2 Cr 0.12500 0.62500 0.87500 1.00000
Cr3 Cr 0.62500 0.87500 0.12500 1.00000
Cr4 Cr 0.37500 0.37500 0.37500 1.00000
As1 As 0.06926 0.37048 0.85052 1.00000
As2 As 0.89948 0.37952 0.68074 1.00000
As3 As 0.37048 0.85052 0.06926 1.00000
As4 As 0.87048 0.64948 0.93074 1.00000
As5 As 0.62952 0.35052 0.43074 1.00000
As6 As 0.64948 0.93074 0.87048 1.00000
As7 As 0.43074 0.62952 0.35052 1.00000
As8 As 0.93074 0.87048 0.64948 1.00000
As9 As 0.85052 0.06926 0.37048 1.00000
As10 As 0.60052 0.62048 0.18074 1.00000
As11 As 0.35052 0.43074 0.62952 1.00000
As12 As 0.14948 0.56926 0.12952 1.00000
As13 As 0.81926 0.10052 0.87952 1.00000
As14 As 0.39948 0.12048 0.31926 1.00000
As15 As 0.10052 0.87952 0.81926 1.00000
As16 As 0.68074 0.89948 0.37952 1.00000
As17 As 0.31926 0.39948 0.12048 1.00000
As18 As 0.87952 0.81926 0.10052 1.00000
As19 As 0.37952 0.68074 0.89948 1.00000
As20 As 0.12952 0.14948 0.56926 1.00000
As21 As 0.18074 0.60052 0.62048 1.00000
As22 As 0.12048 0.31926 0.39948 1.00000
As23 As 0.62048 0.18074 0.60052 1.00000
As24 As 0.01553 0.01553 0.01553 1.00000
As25 As 0.26553 0.23447 0.76553 1.00000
As26 As 0.76553 0.26553 0.23447 1.00000
As27 As 0.23447 0.76553 0.26553 1.00000
As28 As 0.48447 0.98447 0.51553 1.00000
As29 As 0.51553 0.48447 0.98447 1.00000
As30 As 0.98447 0.51553 0.48447 1.00000
As31 As 0.73447 0.73447 0.73447 1.00000
As32 As 0.56926 0.12952 0.14948 1.00000
O1 O 0.66230 0.66230 0.66230 1.00000
O2 O 0.91230 0.58770 0.41230 1.00000
O3 O 0.58770 0.41230 0.91230 1.00000
O4 O 0.41230 0.91230 0.58770 1.00000
O5 O 0.16230 0.83770 0.33770 1.00000
O6 O 0.83770 0.33770 0.16230 1.00000
O7 O 0.33770 0.16230 0.83770 1.00000
O8 O 0.08770 0.08770 0.08770 1.00000
O9 O 0.43051 0.51641 0.67268 1.00000
O10 O 0.93051 0.98359 0.32732 1.00000
O11 O 0.51641 0.67268 0.43051 1.00000
O12 O 0.48359 0.17268 0.06949 1.00000
O13 O 0.67268 0.43051 0.51641 1.00000
O14 O 0.82732 0.56949 0.01641 1.00000
O15 O 0.18051 0.92268 0.73359 1.00000
O16 O 0.68051 0.57732 0.26641 1.00000
O17 O 0.81949 0.42268 0.76641 1.00000
O18 O 0.57732 0.26641 0.68051 1.00000
O19 O 0.76641 0.81949 0.42268 1.00000
O20 O 0.26641 0.68051 0.57732 1.00000
O21 O 0.92268 0.73359 0.18051 1.00000
O22 O 0.73359 0.18051 0.92268 1.00000
O23 O 0.42268 0.76641 0.81949 1.00000
O24 O 0.07732 0.23359 0.31949 1.00000
O25 O 0.23359 0.31949 0.07732 1.00000
O26 O 0.32732 0.93051 0.98359 1.00000
O27 O 0.17268 0.06949 0.48359 1.00000
O28 O 0.01641 0.82732 0.56949 1.00000
O29 O 0.98359 0.32732 0.93051 1.00000
O30 O 0.06949 0.48359 0.17268 1.00000
O31 O 0.56949 0.01641 0.82732 1.00000
O32 O 0.31949 0.07732 0.23359 1.00000
O33 O 0.62500 0.22134 0.47134 1.00000
O34 O 0.77866 0.97134 0.87500 1.00000
O35 O 0.73407 0.33566 0.34282 1.00000
O36 O 0.47134 0.62500 0.22134 1.00000
O37 O 0.22134 0.47134 0.62500 1.00000
O38 O 0.52866 0.12500 0.27866 1.00000
O39 O 0.97134 0.87500 0.77866 1.00000
O40 O 0.72134 0.02866 0.37500 1.00000
O41 O 0.27866 0.52866 0.12500 1.00000
O42 O 0.87500 0.77866 0.97134 1.00000
O43 O 0.37500 0.72134 0.02866 1.00000
O44 O 0.12500 0.27866 0.52866 1.00000
O45 O 0.33566 0.34282 0.73407 1.00000
O46 O 0.83566 0.15718 0.26593 1.00000
O47 O 0.34282 0.73407 0.33566 1.00000
O48 O 0.65718 0.23407 0.16434 1.00000
O49 O 0.02713 0.12172 0.63938 1.00000
O50 O 0.27713 0.61062 0.87172 1.00000
O51 O 0.77713 0.88938 0.12828 1.00000
O52 O 0.38938 0.37172 0.22287 1.00000
O53 O 0.61062 0.87172 0.27713 1.00000
O54 O 0.12828 0.77713 0.88938 1.00000
O55 O 0.37172 0.22287 0.38938 1.00000
O56 O 0.63938 0.02713 0.12172 1.00000
O57 O 0.12172 0.63938 0.02713 1.00000
O58 O 0.37828 0.36062 0.52713 1.00000
O59 O 0.13938 0.47287 0.87828 1.00000
O60 O 0.87828 0.13938 0.47287 1.00000
O61 O 0.86062 0.97287 0.62172 1.00000
O62 O 0.36062 0.52713 0.37828 1.00000
O63 O 0.62172 0.86062 0.97287 1.00000
O64 O 0.52713 0.37828 0.36062 1.00000
O65 O 0.97287 0.62172 0.86062 1.00000
O66 O 0.47287 0.87828 0.13938 1.00000
O67 O 0.87172 0.27713 0.61062 1.00000
O68 O 0.62828 0.72287 0.11062 1.00000
O69 O 0.88938 0.12828 0.77713 1.00000
O70 O 0.11062 0.62828 0.72287 1.00000
O71 O 0.22287 0.38938 0.37172 1.00000
O72 O 0.72287 0.11062 0.62828 1.00000
O73 O 0.41434 0.01593 0.40718 1.00000
O74 O 0.66434 0.84282 0.76593 1.00000
O75 O 0.16434 0.65718 0.23407 1.00000
O76 O 0.15718 0.26593 0.83566 1.00000
O77 O 0.84282 0.76593 0.66434 1.00000
O78 O 0.23407 0.16434 0.65718 1.00000
O79 O 0.26593 0.83566 0.15718 1.00000
O80 O 0.40718 0.41434 0.01593 1.00000
O81 O 0.01593 0.40718 0.41434 1.00000
O82 O 0.48407 0.59282 0.91434 1.00000
O83 O 0.90718 0.08566 0.98407 1.00000
O84 O 0.98407 0.90718 0.08566 1.00000
O85 O 0.09282 0.58566 0.51593 1.00000
O86 O 0.59282 0.91434 0.48407 1.00000
O87 O 0.51593 0.09282 0.58566 1.00000
O88 O 0.91434 0.48407 0.59282 1.00000
O89 O 0.58566 0.51593 0.09282 1.00000
O90 O 0.08566 0.98407 0.90718 1.00000
O91 O 0.76593 0.66434 0.84282 1.00000
O92 O 0.02866 0.37500 0.72134 1.00000
