Ho(PO3)3
Alexandria ALEXAlex-ID: agm012885477 · Space group: P2_1/m (#11)
Basic Information
Formula
Ho(PO3)3
Alex-ID
agm012885477
Elements
3
Sites
52
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
767.97
ų
Cell a
7.0703
Å
Cell b
9.7785
Å
Cell c
11.1161
Å
α angle
90.00
°
β angle
92.18
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho(PO3)3
Ho
4.00 · 7.7%
P
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0055
eV/atom
Formation energy
-3.0264
eV/atom
Corrected total energy
-419.0982
eV
Raw total energy
-393.8157
eV
Electronic Structure
Indirect band gap
5.7511
eV
Direct band gap
5.7595
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9_41_spg11
Decomposition
Ho(PO3)3
Computed at
2025-01-29 04:29:12
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: agm012885477).
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 agm012885477
data_agm012885477
_cell_length_a 7.07032
_cell_length_b 9.77846
_cell_length_c 11.11611
_cell_angle_alpha 90.00000
_cell_angle_beta 92.18448
_cell_angle_gamma 90.00000
_cell_volume 767.97440
_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 0.68050 0.25000 0.46130 1.00000
Ho2 Ho 0.80870 0.25000 0.97952 1.00000
Ho3 Ho 0.19130 0.75000 0.02048 1.00000
Ho4 Ho 0.31950 0.75000 0.53870 1.00000
P1 P 0.19193 0.25000 0.37478 1.00000
P2 P 0.17650 0.96605 0.28427 1.00000
P3 P 0.17650 0.53395 0.28427 1.00000
P4 P 0.68106 0.75000 0.10282 1.00000
P5 P 0.76937 0.01117 0.23047 1.00000
P6 P 0.76937 0.48883 0.23047 1.00000
P7 P 0.31894 0.25000 0.89718 1.00000
P8 P 0.23063 0.98883 0.76953 1.00000
P9 P 0.23063 0.51117 0.76953 1.00000
P10 P 0.82350 0.03395 0.71573 1.00000
P11 P 0.82350 0.46605 0.71573 1.00000
P12 P 0.80807 0.75000 0.62522 1.00000
O1 O 0.99851 0.25000 0.42583 1.00000
O2 O 0.36228 0.25000 0.45975 1.00000
O3 O 0.27127 0.90703 0.39548 1.00000
O4 O 0.27127 0.59297 0.39548 1.00000
O5 O 0.95251 0.95044 0.30307 1.00000
O6 O 0.95251 0.54956 0.30307 1.00000
O7 O 0.22416 0.90958 0.16404 1.00000
O8 O 0.22416 0.59042 0.16404 1.00000
O9 O 0.20977 0.12779 0.27808 1.00000
O10 O 0.20977 0.37221 0.27808 1.00000
O11 O 0.65507 0.08705 0.31947 1.00000
O12 O 0.65507 0.41295 0.31947 1.00000
O13 O 0.65480 0.87520 0.19561 1.00000
O14 O 0.65480 0.62480 0.19561 1.00000
O15 O 0.82718 0.08594 0.11958 1.00000
O16 O 0.82718 0.41406 0.11958 1.00000
O17 O 0.51177 0.75000 0.01748 1.00000
O18 O 0.87657 0.75000 0.05482 1.00000
O19 O 0.48823 0.25000 0.98252 1.00000
O20 O 0.12343 0.25000 0.94518 1.00000
O21 O 0.34520 0.12480 0.80439 1.00000
O22 O 0.34520 0.37520 0.80439 1.00000
O23 O 0.17282 0.91406 0.88042 1.00000
O24 O 0.17282 0.58594 0.88042 1.00000
O25 O 0.34493 0.91295 0.68053 1.00000
O26 O 0.34493 0.58705 0.68053 1.00000
O27 O 0.04749 0.04956 0.69693 1.00000
O28 O 0.04749 0.45044 0.69693 1.00000
O29 O 0.77584 0.09042 0.83596 1.00000
O30 O 0.77584 0.40958 0.83596 1.00000
O31 O 0.72873 0.09297 0.60452 1.00000
O32 O 0.72873 0.40703 0.60452 1.00000
O33 O 0.79023 0.87221 0.72192 1.00000
O34 O 0.79023 0.62779 0.72192 1.00000
O35 O 0.63772 0.75000 0.54025 1.00000
O36 O 0.00149 0.75000 0.57417 1.00000
