BaPrP7O20
Alexandria ALEXAlex-ID: agm009042146 · Space group: C2/c (#15)
Basic Information
Formula
BaPrP7O20
Alex-ID
agm009042146
Elements
4
Sites
58
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
998.64
ų
Cell a
13.4085
Å
Cell b
13.4085
Å
Cell c
11.1578
Å
α angle
74.29
°
β angle
105.71
°
γ angle
148.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaPrP7O20
Ba
2.00 · 3.4%
Pr
2.00 · 3.4%
P
14.00 · 24.1%
O
40.00 · 69.0%
Energy & Stability
Energy above hull
0.0060
eV/atom
Formation energy
-2.8684
eV/atom
Corrected total energy
-453.8450
eV
Raw total energy
-425.7534
eV
Electronic Structure
Indirect band gap
5.3006
eV
Direct band gap
5.3006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3273
μB
Additional Information
Prototype ID
ABC7D20_0_spg15
Decomposition
PrP5O14 Ba(PO3)2
Computed at
2025-01-19 21:00:53
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: agm009042146).
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 agm009042146
data_agm009042146
_cell_length_a 13.40848
_cell_length_b 13.40848
_cell_length_c 11.15783
_cell_angle_alpha 74.29215
_cell_angle_beta 105.70785
_cell_angle_gamma 148.75236
_cell_volume 998.64313
_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
Pr1 Pr 0.00000 0.50000 0.50000 1.00000
Pr2 Pr 0.50000 0.00000 0.00000 1.00000
P1 P 0.39835 0.75443 0.32933 1.00000
P2 P 0.75443 0.39835 0.17067 1.00000
P3 P 0.60165 0.24557 0.67067 1.00000
P4 P 0.24557 0.60165 0.82933 1.00000
P5 P 0.60154 0.60154 0.25000 1.00000
P6 P 0.39846 0.39846 0.75000 1.00000
P7 P 0.27078 0.45898 0.25309 1.00000
P8 P 0.45898 0.27078 0.24691 1.00000
P9 P 0.72922 0.54102 0.74691 1.00000
P10 P 0.54102 0.72922 0.75309 1.00000
P11 P 0.71993 0.00975 0.53956 1.00000
P12 P 0.00975 0.71993 0.96044 1.00000
P13 P 0.28007 0.99025 0.46044 1.00000
P14 P 0.99025 0.28007 0.03956 1.00000
O1 O 0.54468 0.83038 0.63454 1.00000
O2 O 0.83038 0.54468 0.86546 1.00000
O3 O 0.45532 0.16962 0.36546 1.00000
O4 O 0.16962 0.45532 0.13454 1.00000
O5 O 0.80171 0.18083 0.54998 1.00000
O6 O 0.18083 0.80171 0.95002 1.00000
O7 O 0.19829 0.81917 0.45002 1.00000
O8 O 0.81917 0.19829 0.04998 1.00000
O9 O 0.23351 0.61932 0.40645 1.00000
O10 O 0.61932 0.23351 0.09355 1.00000
O11 O 0.76649 0.38068 0.59355 1.00000
O12 O 0.38068 0.76649 0.90645 1.00000
O13 O 0.83424 0.40459 0.29733 1.00000
O14 O 0.40459 0.83424 0.20267 1.00000
O15 O 0.16576 0.59541 0.70267 1.00000
O16 O 0.59541 0.16576 0.79733 1.00000
O17 O 0.69037 0.70739 0.36008 1.00000
O18 O 0.70739 0.69037 0.13992 1.00000
O19 O 0.30963 0.29261 0.63992 1.00000
O20 O 0.29261 0.30963 0.86008 1.00000
O21 O 0.41344 0.65018 0.31233 1.00000
O22 O 0.65018 0.41344 0.18767 1.00000
O23 O 0.58656 0.34982 0.68767 1.00000
O24 O 0.34982 0.58656 0.81233 1.00000
O25 O 0.40703 0.50891 0.19495 1.00000
O26 O 0.50891 0.40703 0.30505 1.00000
O27 O 0.59297 0.49109 0.80505 1.00000
O28 O 0.49109 0.59297 0.69495 1.00000
O29 O 0.13864 0.28408 0.33942 1.00000
O30 O 0.28408 0.13864 0.16058 1.00000
O31 O 0.86136 0.71592 0.66058 1.00000
O32 O 0.71592 0.86136 0.83942 1.00000
O33 O 0.60005 0.93169 0.40454 1.00000
O34 O 0.93169 0.60005 0.09546 1.00000
O35 O 0.39995 0.06831 0.59546 1.00000
O36 O 0.06831 0.39995 0.90454 1.00000
O37 O 0.84561 0.02407 0.55997 1.00000
O38 O 0.02407 0.84561 0.94003 1.00000
O39 O 0.15439 0.97593 0.44003 1.00000
O40 O 0.97593 0.15439 0.05997 1.00000
