HoP4HO12
Alexandria ALEXAlex-ID: agm005286619 · Space group: P2_1/c (#14)
Basic Information
Formula
HoP4HO12
Alex-ID
agm005286619
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
961.38
ų
Cell a
7.2447
Å
Cell b
9.8107
Å
Cell c
13.8208
Å
α angle
78.15
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HoP4HO12
Ho
4.00 · 5.6%
P
16.00 · 22.2%
H
4.00 · 5.6%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7991
eV/atom
Corrected total energy
-557.3596
eV
Raw total energy
-523.6497
eV
Electronic Structure
Indirect band gap
5.6002
eV
Direct band gap
5.6002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D12_48_spg14
Decomposition
HoP4HO12
Computed at
2023-03-23 05:40:34.291875
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: agm005286619).
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 agm005286619
data_agm005286619
_cell_length_a 7.24466
_cell_length_b 9.81075
_cell_length_c 13.82081
_cell_angle_alpha 78.14708
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 961.37663
_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
Ho1 Ho 0.55890 0.44105 0.73064 1.00000
Ho2 Ho 0.05890 0.05895 0.26936 1.00000
Ho3 Ho 0.44110 0.55895 0.26936 1.00000
Ho4 Ho 0.94110 0.94105 0.73064 1.00000
P1 P 0.18472 0.37066 0.90143 1.00000
P2 P 0.68472 0.12934 0.09857 1.00000
P3 P 0.81528 0.62934 0.09857 1.00000
P4 P 0.31528 0.87066 0.90143 1.00000
P5 P 0.64818 0.69123 0.89656 1.00000
P6 P 0.14818 0.80877 0.10344 1.00000
P7 P 0.35182 0.30877 0.10344 1.00000
P8 P 0.85182 0.19123 0.89656 1.00000
P9 P 0.78096 0.28847 0.38503 1.00000
P10 P 0.28096 0.21153 0.61497 1.00000
P11 P 0.21904 0.71153 0.61497 1.00000
P12 P 0.71904 0.78847 0.38503 1.00000
P13 P 0.89068 0.28547 0.59270 1.00000
P14 P 0.39068 0.21453 0.40730 1.00000
P15 P 0.10932 0.71453 0.40730 1.00000
P16 P 0.60932 0.78547 0.59270 1.00000
H1 H 0.14776 0.55192 0.78890 1.00000
H2 H 0.64776 0.94808 0.21110 1.00000
H3 H 0.85224 0.44808 0.21110 1.00000
H4 H 0.35224 0.05192 0.78890 1.00000
O1 O 0.46704 0.75630 0.94087 1.00000
O2 O 0.96704 0.74370 0.05913 1.00000
O3 O 0.53296 0.24370 0.05913 1.00000
O4 O 0.03296 0.25630 0.94087 1.00000
O5 O 0.26872 0.39987 0.00179 1.00000
O6 O 0.76872 0.10013 0.99821 1.00000
O7 O 0.73128 0.60013 0.99821 1.00000
O8 O 0.23128 0.89987 0.00179 1.00000
O9 O 0.61026 0.18510 0.41725 1.00000
O10 O 0.11026 0.31490 0.58275 1.00000
O11 O 0.38974 0.81490 0.58275 1.00000
O12 O 0.88974 0.68510 0.41725 1.00000
O13 O 0.82243 0.34993 0.48181 1.00000
O14 O 0.32243 0.15007 0.51819 1.00000
O15 O 0.17757 0.65007 0.51819 1.00000
O16 O 0.67757 0.84993 0.48181 1.00000
O17 O 0.32695 0.32593 0.83669 1.00000
O18 O 0.82695 0.17407 0.16331 1.00000
O19 O 0.67305 0.67407 0.16331 1.00000
O20 O 0.17305 0.82593 0.83669 1.00000
O21 O 0.58512 0.58970 0.83683 1.00000
O22 O 0.08512 0.91030 0.16317 1.00000
O23 O 0.41488 0.41030 0.16317 1.00000
O24 O 0.91488 0.08970 0.83683 1.00000
O25 O 0.72143 0.30560 0.85512 1.00000
O26 O 0.22143 0.19440 0.14488 1.00000
O27 O 0.27857 0.69440 0.14488 1.00000
O28 O 0.77857 0.80560 0.85512 1.00000
O29 O 0.43853 0.29884 0.63749 1.00000
O30 O 0.93853 0.20116 0.36251 1.00000
O31 O 0.56147 0.70116 0.36251 1.00000
O32 O 0.06147 0.79884 0.63749 1.00000
O33 O 0.27595 0.58746 0.69398 1.00000
O34 O 0.77595 0.91254 0.30602 1.00000
O35 O 0.72405 0.41254 0.30602 1.00000
O36 O 0.22405 0.08746 0.69398 1.00000
O37 O 0.64273 0.63120 0.61764 1.00000
O38 O 0.14273 0.86880 0.38236 1.00000
O39 O 0.35727 0.36880 0.38236 1.00000
O40 O 0.85727 0.13120 0.61764 1.00000
O41 O 0.81574 0.37656 0.65747 1.00000
O42 O 0.31574 0.12344 0.34253 1.00000
O43 O 0.18426 0.62344 0.34253 1.00000
O44 O 0.68426 0.87656 0.65747 1.00000
O45 O 0.08286 0.50723 0.85388 1.00000
O46 O 0.58286 0.99277 0.14612 1.00000
O47 O 0.91714 0.49277 0.14612 1.00000
O48 O 0.41714 0.00723 0.85388 1.00000
