K3Ho(PS4)2
Alexandria ALEXAlex-ID: agm011663453 · Space group: P2_1/c (#14)
Basic Information
Formula
K3Ho(PS4)2
Alex-ID
agm011663453
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,541.30
ų
Cell a
9.7033
Å
Cell b
16.9017
Å
Cell c
9.4219
Å
α angle
90.00
°
β angle
94.07
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Ho(PS4)2
K
12.00 · 21.4%
Ho
4.00 · 7.1%
P
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0033
eV/atom
Formation energy
-1.4398
eV/atom
Corrected total energy
-287.5264
eV
Raw total energy
-266.2956
eV
Electronic Structure
Indirect band gap
2.7403
eV
Direct band gap
2.7403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_78_spg14
Decomposition
K3Ho(PS4)2
Computed at
2024-11-30 23:49:02.707951
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: agm011663453).
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 agm011663453
data_agm011663453
_cell_length_a 9.70328
_cell_length_b 16.90166
_cell_length_c 9.42186
_cell_angle_alpha 90.00000
_cell_angle_beta 94.06928
_cell_angle_gamma 90.00000
_cell_volume 1541.30466
_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 0.87463 0.28524 0.87028 1.00000
K2 K 0.62537 0.78524 0.12972 1.00000
K3 K 0.12537 0.71476 0.12972 1.00000
K4 K 0.37463 0.21476 0.87028 1.00000
K5 K 0.85513 0.21215 0.38928 1.00000
K6 K 0.64487 0.71215 0.61072 1.00000
K7 K 0.14487 0.78785 0.61072 1.00000
K8 K 0.35513 0.28785 0.38928 1.00000
K9 K 0.99331 0.45675 0.26886 1.00000
K10 K 0.50669 0.95675 0.73114 1.00000
K11 K 0.00669 0.54325 0.73114 1.00000
K12 K 0.49331 0.04325 0.26886 1.00000
Ho1 Ho 0.99140 0.01427 0.76185 1.00000
Ho2 Ho 0.50860 0.51427 0.23815 1.00000
Ho3 Ho 0.00860 0.98573 0.23815 1.00000
Ho4 Ho 0.49140 0.48573 0.76185 1.00000
P1 P 0.73214 0.59050 0.00349 1.00000
P2 P 0.76786 0.09050 0.99651 1.00000
P3 P 0.26786 0.40950 0.99651 1.00000
P4 P 0.23214 0.90950 0.00349 1.00000
P5 P 0.71187 0.40300 0.52568 1.00000
P6 P 0.78813 0.90300 0.47432 1.00000
P7 P 0.28813 0.59700 0.47432 1.00000
P8 P 0.21187 0.09700 0.52568 1.00000
S1 S 0.83679 0.67965 0.91418 1.00000
S2 S 0.66321 0.17965 0.08582 1.00000
S3 S 0.16321 0.32035 0.08582 1.00000
S4 S 0.33679 0.82035 0.91418 1.00000
S5 S 0.73609 0.08997 0.77842 1.00000
S6 S 0.76391 0.58997 0.22158 1.00000
S7 S 0.26391 0.91003 0.22158 1.00000
S8 S 0.23609 0.41003 0.77842 1.00000
S9 S 0.76595 0.48196 0.91463 1.00000
S10 S 0.73405 0.98196 0.08537 1.00000
S11 S 0.23405 0.51804 0.08537 1.00000
S12 S 0.26595 0.01804 0.91463 1.00000
S13 S 0.51920 0.60530 0.97769 1.00000
S14 S 0.98080 0.10530 0.02231 1.00000
S15 S 0.48080 0.39470 0.02231 1.00000
S16 S 0.01920 0.89470 0.97769 1.00000
S17 S 0.91355 0.37538 0.56685 1.00000
S18 S 0.58645 0.87538 0.43315 1.00000
S19 S 0.08645 0.62462 0.43315 1.00000
S20 S 0.41355 0.12462 0.56685 1.00000
S21 S 0.59191 0.34421 0.66445 1.00000
S22 S 0.90809 0.84421 0.33555 1.00000
S23 S 0.40809 0.65579 0.33555 1.00000
S24 S 0.09191 0.15579 0.66445 1.00000
S25 S 0.64620 0.37317 0.31954 1.00000
S26 S 0.85380 0.87317 0.68046 1.00000
S27 S 0.35380 0.62683 0.68046 1.00000
S28 S 0.14620 0.12683 0.31954 1.00000
S29 S 0.82878 0.02325 0.45850 1.00000
S30 S 0.67122 0.52325 0.54150 1.00000
S31 S 0.17122 0.97675 0.54150 1.00000
S32 S 0.32878 0.47675 0.45850 1.00000
