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BaPa(PO4)2

Alexandria ALEX

Alex-ID: agm004875337 · Space group: P-3 (#147)

Basic Information

Formula
BaPa(PO4)2
Alex-ID
agm004875337
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
202.21
ų
Cell a
5.4197
Å
Cell b
5.4197
Å
Cell c
7.9490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPa(PO4)2
Ba
1.00 · 8.3%
Pa
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-3.2883
eV/atom
Corrected total energy
-101.3668
eV
Raw total energy
-95.7485
eV

Electronic Structure

Indirect band gap
0.6593
eV
Direct band gap
0.6815
eV
DOS at Fermi level
-0.3274
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

Pa3O7 PaPO5 Ba2P2O7 P

Computed at

2023-01-05 03:15:42.137537

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: agm004875337).

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 agm004875337
data_agm004875337
_cell_length_a     5.41974
_cell_length_b     5.41974
_cell_length_c     7.94904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.20939
_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 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  P1 P 0.66667 0.33333 0.24180 1.00000
  P2 P 0.33333 0.66667 0.75820 1.00000
  O1 O 0.33333 0.66667 0.94893 1.00000
  O2 O 0.36030 0.22386 0.31331 1.00000
  O3 O 0.77614 0.13644 0.31331 1.00000
  O4 O 0.66667 0.33333 0.05107 1.00000
  O5 O 0.22386 0.86356 0.68669 1.00000
  O6 O 0.63970 0.77614 0.68669 1.00000
  O7 O 0.13644 0.36030 0.68669 1.00000
  O8 O 0.86356 0.63970 0.31331 1.00000
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