YbP2(HO3)3
Alexandria ALEXAlex-ID: agm005273172 · Space group: Pnn2 (#34)
Basic Information
Formula
YbP2(HO3)3
Alex-ID
agm005273172
Elements
4
Sites
60
Space group
Pnn2 (#34)
Crystal system
orthorhombic
Volume
847.53
ų
Cell a
7.9490
Å
Cell b
9.9807
Å
Cell c
10.6827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YbP2(HO3)3
Yb
4.00 · 6.7%
P
8.00 · 13.3%
H
12.00 · 20.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.1837
eV/atom
Formation energy
-2.0932
eV/atom
Corrected total energy
-392.3463
eV
Raw total energy
-367.0639
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
45.6885
Total magnetisation
12.2128
μB
Additional Information
Prototype ID
AB2C3D9_193_spg34
Decomposition
PH3O4 YbO6 Yb2P4O13 H2O
Computed at
2024-10-19 09:34:33
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: agm005273172).
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 agm005273172
data_agm005273172
_cell_length_a 7.94899
_cell_length_b 9.98068
_cell_length_c 10.68268
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 847.52515
_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
Yb1 Yb 0.47179 0.55296 0.73159 1.00000
Yb2 Yb 0.47179 0.44704 0.26841 1.00000
Yb3 Yb 0.97179 0.05296 0.76841 1.00000
Yb4 Yb 0.97179 0.94704 0.23159 1.00000
P1 P 0.25351 0.13070 0.32996 1.00000
P2 P 0.25351 0.86930 0.67004 1.00000
P3 P 0.75351 0.63070 0.17004 1.00000
P4 P 0.75351 0.36930 0.82996 1.00000
P5 P 0.18368 0.36355 0.66193 1.00000
P6 P 0.18368 0.63645 0.33807 1.00000
P7 P 0.68368 0.86355 0.83807 1.00000
P8 P 0.68368 0.13645 0.16193 1.00000
H1 H 0.38508 0.00000 0.50000 1.00000
H2 H 0.88508 0.50000 0.00000 1.00000
H3 H 0.05009 0.50000 0.50000 1.00000
H4 H 0.55009 0.00000 0.00000 1.00000
H5 H 0.85502 0.43050 0.64051 1.00000
H6 H 0.85502 0.56950 0.35949 1.00000
H7 H 0.35502 0.93050 0.85949 1.00000
H8 H 0.35502 0.06950 0.14051 1.00000
H9 H 0.58246 0.95178 0.65972 1.00000
H10 H 0.58246 0.04822 0.34028 1.00000
H11 H 0.08246 0.45178 0.84028 1.00000
H12 H 0.08246 0.54822 0.15972 1.00000
O1 O 0.14480 0.21598 0.69232 1.00000
O2 O 0.14480 0.78402 0.30768 1.00000
O3 O 0.64480 0.71598 0.80768 1.00000
O4 O 0.64480 0.28402 0.19232 1.00000
O5 O 0.07939 0.90515 0.62153 1.00000
O6 O 0.07939 0.09485 0.37847 1.00000
O7 O 0.57939 0.40515 0.87847 1.00000
O8 O 0.57939 0.59485 0.12153 1.00000
O9 O 0.29398 0.72090 0.68520 1.00000
O10 O 0.29398 0.27910 0.31480 1.00000
O11 O 0.79398 0.22090 0.81480 1.00000
O12 O 0.79398 0.77910 0.18520 1.00000
O13 O 0.03555 0.41628 0.58021 1.00000
O14 O 0.03555 0.58372 0.41979 1.00000
O15 O 0.53555 0.91628 0.91979 1.00000
O16 O 0.53555 0.08372 0.08021 1.00000
O17 O 0.64542 0.66889 0.59751 1.00000
O18 O 0.64542 0.33111 0.40249 1.00000
O19 O 0.14542 0.16889 0.90249 1.00000
O20 O 0.14542 0.83111 0.09751 1.00000
O21 O 0.74650 0.43509 0.69117 1.00000
O22 O 0.74650 0.56491 0.30883 1.00000
O23 O 0.24650 0.93509 0.80883 1.00000
O24 O 0.24650 0.06491 0.19117 1.00000
O25 O 0.69072 0.94948 0.71052 1.00000
O26 O 0.69072 0.05052 0.28948 1.00000
O27 O 0.19072 0.44948 0.78948 1.00000
O28 O 0.19072 0.55052 0.21052 1.00000
O29 O 0.35619 0.39132 0.60676 1.00000
O30 O 0.35619 0.60868 0.39324 1.00000
O31 O 0.85619 0.89132 0.89324 1.00000
O32 O 0.85619 0.10868 0.10676 1.00000
O33 O 0.39891 0.93970 0.59717 1.00000
O34 O 0.39891 0.06030 0.40283 1.00000
O35 O 0.89891 0.43970 0.90283 1.00000
O36 O 0.89891 0.56030 0.09717 1.00000
