Ho2P4O13
Alexandria ALEXAlex-ID: agm005265979 · Space group: P2_1/c (#14)
Basic Information
Formula
Ho2P4O13
Alex-ID
agm005265979
Elements
3
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,183.27
ų
Cell a
9.6837
Å
Cell b
9.0280
Å
Cell c
14.2254
Å
α angle
72.07
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho2P4O13
Ho
8.00 · 10.5%
P
16.00 · 21.1%
O
52.00 · 68.4%
Energy & Stability
Energy above hull
0.0242
eV/atom
Formation energy
-3.1592
eV/atom
Corrected total energy
-621.1144
eV
Raw total energy
-584.5954
eV
Electronic Structure
Indirect band gap
5.4509
eV
Direct band gap
5.4509
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C13_8_spg14
Decomposition
Ho(PO3)3 HoPO4
Computed at
2024-10-13 18:51:29
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: agm005265979).
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 agm005265979
data_agm005265979
_cell_length_a 9.68369
_cell_length_b 9.02798
_cell_length_c 14.22535
_cell_angle_alpha 72.07418
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1183.26818
_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 0.99786 0.71239 0.00218 1.00000
Ho2 Ho 0.99564 0.79212 0.51039 1.00000
Ho3 Ho 0.50214 0.71239 0.50218 1.00000
Ho4 Ho 0.50436 0.79212 0.01039 1.00000
Ho5 Ho 0.49564 0.20788 0.98961 1.00000
Ho6 Ho 0.49786 0.28761 0.49782 1.00000
Ho7 Ho 0.00436 0.20788 0.48961 1.00000
Ho8 Ho 0.00214 0.28761 0.99782 1.00000
P1 P 0.72361 0.96664 0.59543 1.00000
P2 P 0.76145 0.90954 0.81550 1.00000
P3 P 0.26908 0.75050 0.69163 1.00000
P4 P 0.77639 0.96664 0.09543 1.00000
P5 P 0.73855 0.90954 0.31550 1.00000
P6 P 0.28026 0.54554 0.91143 1.00000
P7 P 0.23092 0.75050 0.19163 1.00000
P8 P 0.78026 0.45446 0.58857 1.00000
P9 P 0.21974 0.54554 0.41143 1.00000
P10 P 0.76908 0.24950 0.80837 1.00000
P11 P 0.71974 0.45446 0.08857 1.00000
P12 P 0.26145 0.09046 0.68450 1.00000
P13 P 0.22361 0.03336 0.90457 1.00000
P14 P 0.73092 0.24950 0.30837 1.00000
P15 P 0.23855 0.09046 0.18450 1.00000
P16 P 0.27639 0.03336 0.40457 1.00000
O1 O 0.30924 0.90986 0.71467 1.00000
O2 O 0.15680 0.87513 0.92399 1.00000
O3 O 0.87636 0.97984 0.56143 1.00000
O4 O 0.63074 0.88360 0.87494 1.00000
O5 O 0.72721 0.88159 0.71308 1.00000
O6 O 0.64276 0.85786 0.55374 1.00000
O7 O 0.88322 0.80896 0.85998 1.00000
O8 O 0.19076 0.90986 0.21467 1.00000
O9 O 0.34320 0.87513 0.42399 1.00000
O10 O 0.62364 0.97984 0.06143 1.00000
O11 O 0.37282 0.64977 0.94908 1.00000
O12 O 0.13419 0.76862 0.63737 1.00000
O13 O 0.86926 0.88360 0.37494 1.00000
O14 O 0.77279 0.88159 0.21308 1.00000
O15 O 0.39121 0.69824 0.64445 1.00000
O16 O 0.24133 0.63209 0.79772 1.00000
O17 O 0.85724 0.85786 0.05374 1.00000
O18 O 0.84865 0.60754 0.58401 1.00000
O19 O 0.13473 0.51948 0.96132 1.00000
O20 O 0.61678 0.80896 0.35998 1.00000
O21 O 0.12718 0.64977 0.44908 1.00000
O22 O 0.36581 0.76862 0.13737 1.00000
O23 O 0.10879 0.69824 0.14445 1.00000
O24 O 0.25867 0.63209 0.29772 1.00000
O25 O 0.63473 0.48052 0.53868 1.00000
O26 O 0.34865 0.39246 0.91599 1.00000
O27 O 0.65135 0.60754 0.08401 1.00000
O28 O 0.36527 0.51948 0.46132 1.00000
O29 O 0.74133 0.36791 0.70228 1.00000
O30 O 0.89121 0.30176 0.85555 1.00000
O31 O 0.63419 0.23138 0.86263 1.00000
O32 O 0.87282 0.35023 0.55092 1.00000
O33 O 0.38322 0.19104 0.64002 1.00000
O34 O 0.86527 0.48052 0.03868 1.00000
O35 O 0.15135 0.39246 0.41599 1.00000
O36 O 0.14276 0.14214 0.94626 1.00000
O37 O 0.75867 0.36791 0.20228 1.00000
O38 O 0.60879 0.30176 0.35555 1.00000
O39 O 0.22721 0.11841 0.78692 1.00000
O40 O 0.13074 0.11640 0.62506 1.00000
O41 O 0.86581 0.23138 0.36263 1.00000
O42 O 0.62718 0.35023 0.05092 1.00000
O43 O 0.37636 0.02016 0.93857 1.00000
O44 O 0.65680 0.12487 0.57601 1.00000
O45 O 0.80924 0.09014 0.78533 1.00000
O46 O 0.11678 0.19104 0.14002 1.00000
O47 O 0.35724 0.14214 0.44626 1.00000
O48 O 0.27279 0.11841 0.28692 1.00000
O49 O 0.36926 0.11640 0.12506 1.00000
O50 O 0.12364 0.02016 0.43857 1.00000
O51 O 0.84320 0.12487 0.07601 1.00000
O52 O 0.69076 0.09014 0.28533 1.00000
