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Ba3Pa2P2O5

Alexandria ALEX

Alex-ID: agm004491304 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Pa2P2O5
Alex-ID
agm004491304
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
267.74
ų
Cell a
4.4690
Å
Cell b
4.4690
Å
Cell c
13.7736
Å
α angle
99.34
°
β angle
99.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pa2P2O5
Ba
3.00 · 25.0%
Pa
2.00 · 16.7%
P
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.9020
eV/atom
Corrected total energy
-95.1998
eV
Raw total energy
-91.6883
eV

Electronic Structure

Indirect band gap
0.7090
eV
Direct band gap
0.7094
eV
DOS at Fermi level
-0.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_11_spg139

Decomposition

Ba4P3 Ba2PaP3 Ba2Pa2O7 PaP

Computed at

2022-06-17 17:22:12.796857

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: agm004491304).

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 agm004491304
data_agm004491304
_cell_length_a     4.46897
_cell_length_b     4.46897
_cell_length_c     13.77356
_cell_angle_alpha  99.33636
_cell_angle_beta   99.33636
_cell_angle_gamma  90.00000
_cell_volume       267.74382
_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 0.19186 0.19186 0.38372 1.00000
  Ba2 Ba 0.80814 0.80814 0.61628 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.41736 0.41736 0.83473 1.00000
  Pa2 Pa 0.58264 0.58264 0.16527 1.00000
  P1 P 0.68311 0.68311 0.36622 1.00000
  P2 P 0.31689 0.31689 0.63378 1.00000
  O1 O 0.57324 0.07324 0.14648 1.00000
  O2 O 0.42676 0.92676 0.85352 1.00000
  O3 O 0.07324 0.57324 0.14648 1.00000
  O4 O 0.92676 0.42676 0.85352 1.00000
  O5 O 0.50000 0.50000 0.00000 1.00000
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