BaHoP7O20
Alexandria ALEXAlex-ID: agm009042579 · Space group: C2/c (#15)
Basic Information
Formula
BaHoP7O20
Alex-ID
agm009042579
Elements
4
Sites
58
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
951.19
ų
Cell a
13.2470
Å
Cell b
13.2470
Å
Cell c
10.9060
Å
α angle
74.68
°
β angle
105.32
°
γ angle
148.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaHoP7O20
Ba
2.00 · 3.4%
Ho
2.00 · 3.4%
P
14.00 · 24.1%
O
40.00 · 69.0%
Energy & Stability
Energy above hull
0.0120
eV/atom
Formation energy
-2.8798
eV/atom
Corrected total energy
-454.1002
eV
Raw total energy
-426.0086
eV
Electronic Structure
Indirect band gap
5.2948
eV
Direct band gap
5.2949
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3328
μB
Additional Information
Prototype ID
ABC7D20_0_spg15
Decomposition
BaP4O11 Ho(PO3)3
Computed at
2025-02-04 01:24:46
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: agm009042579).
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 agm009042579
data_agm009042579
_cell_length_a 13.24700
_cell_length_b 13.24700
_cell_length_c 10.90597
_cell_angle_alpha 74.68024
_cell_angle_beta 105.31976
_cell_angle_gamma 148.88004
_cell_volume 951.19278
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ho1 Ho 0.00000 0.50000 0.50000 1.00000
Ho2 Ho 0.50000 0.00000 0.00000 1.00000
P1 P 0.39491 0.75955 0.32488 1.00000
P2 P 0.75955 0.39491 0.17512 1.00000
P3 P 0.60509 0.24045 0.67512 1.00000
P4 P 0.24045 0.60509 0.82488 1.00000
P5 P 0.59195 0.59195 0.25000 1.00000
P6 P 0.40805 0.40805 0.75000 1.00000
P7 P 0.26276 0.45670 0.25295 1.00000
P8 P 0.45670 0.26276 0.24705 1.00000
P9 P 0.73724 0.54330 0.74705 1.00000
P10 P 0.54330 0.73724 0.75295 1.00000
P11 P 0.72450 0.02037 0.53610 1.00000
P12 P 0.02037 0.72450 0.96390 1.00000
P13 P 0.27550 0.97963 0.46390 1.00000
P14 P 0.97963 0.27550 0.03610 1.00000
O1 O 0.54598 0.83887 0.63274 1.00000
O2 O 0.83887 0.54598 0.86726 1.00000
O3 O 0.45402 0.16113 0.36726 1.00000
O4 O 0.16113 0.45402 0.13274 1.00000
O5 O 0.81673 0.19889 0.54994 1.00000
O6 O 0.19889 0.81673 0.95006 1.00000
O7 O 0.18327 0.80111 0.45006 1.00000
O8 O 0.80111 0.18327 0.04994 1.00000
O9 O 0.22867 0.62430 0.40456 1.00000
O10 O 0.62430 0.22867 0.09544 1.00000
O11 O 0.77133 0.37570 0.59544 1.00000
O12 O 0.37570 0.77133 0.90456 1.00000
O13 O 0.83519 0.39912 0.30628 1.00000
O14 O 0.39912 0.83519 0.19372 1.00000
O15 O 0.16481 0.60088 0.69372 1.00000
O16 O 0.60088 0.16481 0.80628 1.00000
O17 O 0.68167 0.69915 0.36271 1.00000
O18 O 0.69915 0.68167 0.13729 1.00000
O19 O 0.31833 0.30085 0.63729 1.00000
O20 O 0.30085 0.31833 0.86271 1.00000
O21 O 0.41177 0.65399 0.31168 1.00000
O22 O 0.65399 0.41177 0.18832 1.00000
O23 O 0.58823 0.34601 0.68832 1.00000
O24 O 0.34601 0.58823 0.81168 1.00000
O25 O 0.39556 0.49929 0.19424 1.00000
O26 O 0.49929 0.39556 0.30576 1.00000
O27 O 0.60444 0.50071 0.80576 1.00000
O28 O 0.50071 0.60444 0.69424 1.00000
O29 O 0.12693 0.28067 0.34189 1.00000
O30 O 0.28067 0.12693 0.15811 1.00000
O31 O 0.87307 0.71933 0.65811 1.00000
O32 O 0.71933 0.87307 0.84189 1.00000
O33 O 0.60091 0.94432 0.39894 1.00000
O34 O 0.94432 0.60091 0.10106 1.00000
O35 O 0.39909 0.05568 0.60106 1.00000
O36 O 0.05568 0.39909 0.89894 1.00000
O37 O 0.84519 0.02749 0.55505 1.00000
O38 O 0.02749 0.84519 0.94495 1.00000
O39 O 0.15481 0.97251 0.44495 1.00000
O40 O 0.97251 0.15481 0.05505 1.00000
