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BaP2O5

Alexandria ALEX

Alex-ID: agm005287026 · Space group: Fdd2 (#43)

Basic Information

Formula
BaP2O5
Alex-ID
agm005287026
Elements
3
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
287.45
ų
Cell a
12.3030
Å
Cell b
12.2722
Å
Cell c
4.9409
Å
α angle
78.75
°
β angle
78.05
°
γ angle
23.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaP2O5
Ba
2.00 · 12.5%
P
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.4332
eV/atom
Formation energy
-2.4669
eV/atom
Corrected total energy
-114.5381
eV
Raw total energy
-107.5152
eV

Electronic Structure

Indirect band gap
0.8420
eV
Direct band gap
1.0527
eV
DOS at Fermi level
-0.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_242_spg43

Decomposition

Ba2P2O7 Ba(PO3)2 P

Computed at

2023-05-07 10:26:53.532736

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: agm005287026).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005287026
data_agm005287026
_cell_length_a     12.30297
_cell_length_b     12.27220
_cell_length_c     4.94086
_cell_angle_alpha  78.75138
_cell_angle_beta   78.05224
_cell_angle_gamma  23.19637
_cell_volume       287.44697
_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 0.91705 0.58295 0.91705 1.00000
  Ba2 Ba 0.66705 0.33295 0.66705 1.00000
  P1 P 0.19332 0.92985 0.07157 1.00000
  P2 P 0.07157 0.80526 0.19332 1.00000
  P3 P 0.32015 0.05668 0.44474 1.00000
  P4 P 0.44474 0.17843 0.32015 1.00000
  O1 O 0.51300 0.98700 0.51300 1.00000
  O2 O 0.26300 0.73700 0.26300 1.00000
  O3 O 0.01784 0.36165 0.51056 1.00000
  O4 O 0.51056 0.10995 0.01784 1.00000
  O5 O 0.88835 0.23216 0.14005 1.00000
  O6 O 0.14005 0.73944 0.88835 1.00000
  O7 O 0.27190 0.85289 0.76877 1.00000
  O8 O 0.76877 0.10644 0.27190 1.00000
  O9 O 0.39711 0.97810 0.14356 1.00000
  O10 O 0.14356 0.48123 0.39711 1.00000
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