Ho12P3O5
Alexandria ALEXAlex-ID: agm001821997 · Space group: Ia-3d (#230)
Basic Information
Formula
Ho12P3O5
Alex-ID
agm001821997
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,666.71
ų
Cell a
12.9368
Å
Cell b
12.9368
Å
Cell c
12.9368
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho12P3O5
P
12.00 · 15.0%
Ho
48.00 · 60.0%
O
20.00 · 25.0%
Energy & Stability
Energy above hull
0.2184
eV/atom
Formation energy
-1.9491
eV/atom
Corrected total energy
-539.7810
eV
Raw total energy
-525.7352
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
66.2761
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
Ho6P5 Ho2O3 Ho
Computed at
2022-05-12 11:46:35.985832
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: agm001821997).
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 agm001821997
data_agm001821997
_cell_length_a 12.93680
_cell_length_b 12.93680
_cell_length_c 12.93680
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1666.70568
_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
P1 P 0.75000 0.37500 0.12500 1.00000
P2 P 0.87500 0.75000 0.12500 1.00000
P3 P 0.37500 0.75000 0.62500 1.00000
P4 P 0.25000 0.12500 0.37500 1.00000
P5 P 0.87500 0.12500 0.25000 1.00000
P6 P 0.37500 0.62500 0.25000 1.00000
P7 P 0.62500 0.37500 0.75000 1.00000
P8 P 0.12500 0.87500 0.75000 1.00000
P9 P 0.75000 0.87500 0.62500 1.00000
P10 P 0.62500 0.25000 0.37500 1.00000
P11 P 0.12500 0.25000 0.87500 1.00000
P12 P 0.25000 0.62500 0.87500 1.00000
Ho1 Ho 0.70547 0.11536 0.01939 1.00000
Ho2 Ho 0.31392 0.51939 0.40403 1.00000
Ho3 Ho 0.98061 0.38464 0.29453 1.00000
Ho4 Ho 0.51939 0.20547 0.11536 1.00000
Ho5 Ho 0.59011 0.70547 0.68608 1.00000
Ho6 Ho 0.98061 0.59597 0.18608 1.00000
Ho7 Ho 0.31392 0.79453 0.40989 1.00000
Ho8 Ho 0.09597 0.90989 0.11536 1.00000
Ho9 Ho 0.59597 0.98061 0.68608 1.00000
Ho10 Ho 0.70547 0.59011 0.18608 1.00000
Ho11 Ho 0.79453 0.48061 0.38464 1.00000
Ho12 Ho 0.81392 0.90403 0.01939 1.00000
Ho13 Ho 0.11536 0.70547 0.51939 1.00000
Ho14 Ho 0.38464 0.40403 0.09011 1.00000
Ho15 Ho 0.09011 0.90403 0.38464 1.00000
Ho16 Ho 0.40989 0.11536 0.59597 1.00000
Ho17 Ho 0.09011 0.18608 0.20547 1.00000
Ho18 Ho 0.48061 0.68608 0.09597 1.00000
Ho19 Ho 0.81392 0.90989 0.29453 1.00000
Ho20 Ho 0.11536 0.40989 0.09597 1.00000
Ho21 Ho 0.38464 0.98061 0.79453 1.00000
Ho22 Ho 0.59597 0.61536 0.40989 1.00000
Ho23 Ho 0.90403 0.81392 0.51939 1.00000
Ho24 Ho 0.79453 0.31392 0.90989 1.00000
Ho25 Ho 0.40403 0.38464 0.59011 1.00000
Ho26 Ho 0.09597 0.18608 0.48061 1.00000
Ho27 Ho 0.20547 0.68608 0.09011 1.00000
Ho28 Ho 0.18608 0.09011 0.70547 1.00000
Ho29 Ho 0.61536 0.01939 0.20547 1.00000
Ho30 Ho 0.88464 0.59011 0.90403 1.00000
Ho31 Ho 0.51939 0.31392 0.90403 1.00000
Ho32 Ho 0.59011 0.88464 0.40403 1.00000
Ho33 Ho 0.90989 0.81392 0.79453 1.00000
Ho34 Ho 0.90989 0.09597 0.61536 1.00000
Ho35 Ho 0.88464 0.29453 0.48061 1.00000
Ho36 Ho 0.18608 0.09597 0.98061 1.00000
Ho37 Ho 0.61536 0.59597 0.90989 1.00000
Ho38 Ho 0.40403 0.01939 0.31392 1.00000
Ho39 Ho 0.29453 0.40989 0.81392 1.00000
Ho40 Ho 0.20547 0.51939 0.61536 1.00000
Ho41 Ho 0.90403 0.09011 0.88464 1.00000
Ho42 Ho 0.68608 0.20547 0.59011 1.00000
Ho43 Ho 0.48061 0.79453 0.88464 1.00000
Ho44 Ho 0.01939 0.40403 0.81392 1.00000
Ho45 Ho 0.40989 0.29453 0.31392 1.00000
Ho46 Ho 0.01939 0.61536 0.70547 1.00000
Ho47 Ho 0.68608 0.48061 0.59597 1.00000
Ho48 Ho 0.29453 0.88464 0.98061 1.00000
O1 O 0.12500 0.37500 0.25000 1.00000
O2 O 0.00000 0.50000 0.00000 1.00000
O3 O 0.00000 0.00000 0.00000 1.00000
O4 O 0.37500 0.25000 0.12500 1.00000
O5 O 0.50000 0.00000 0.50000 1.00000
O6 O 0.50000 0.50000 0.00000 1.00000
O7 O 0.12500 0.75000 0.37500 1.00000
O8 O 0.75000 0.12500 0.87500 1.00000
O9 O 0.75000 0.62500 0.37500 1.00000
O10 O 0.37500 0.12500 0.75000 1.00000
O11 O 0.62500 0.87500 0.25000 1.00000
O12 O 0.50000 0.50000 0.50000 1.00000
O13 O 0.50000 0.00000 0.00000 1.00000
O14 O 0.00000 0.00000 0.50000 1.00000
O15 O 0.25000 0.37500 0.62500 1.00000
O16 O 0.25000 0.87500 0.12500 1.00000
O17 O 0.00000 0.50000 0.50000 1.00000
O18 O 0.87500 0.25000 0.62500 1.00000
O19 O 0.62500 0.75000 0.87500 1.00000
O20 O 0.87500 0.62500 0.75000 1.00000
