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Ba2B(PO4)2

Alexandria ALEX

Alex-ID: agm005258704 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ba2B(PO4)2
Alex-ID
agm005258704
Elements
4
Sites
26
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
397.22
ų
Cell a
8.9843
Å
Cell b
8.9843
Å
Cell c
8.9843
Å
α angle
131.60
°
β angle
131.60
°
γ angle
70.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2B(PO4)2
Ba
4.00 · 15.4%
B
2.00 · 7.7%
P
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.2242
eV/atom
Formation energy
-2.9020
eV/atom
Corrected total energy
-197.4678
eV
Raw total energy
-186.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1122
eV
DOS at Fermi level
4.1674
Total magnetisation
1.6309
μB

Additional Information

Prototype ID

AB2C2D8_93_spg122

Decomposition

Ba6B(PO4)5 BaBPO5 P

Computed at

2023-05-10 12:18:52.233048

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: agm005258704).

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 agm005258704
data_agm005258704
_cell_length_a     8.98430
_cell_length_b     8.98430
_cell_length_c     8.98430
_cell_angle_alpha  131.59538
_cell_angle_beta   131.59538
_cell_angle_gamma  70.86883
_cell_volume       397.22460
_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 0.49947 0.12500 0.87447 1.00000
  Ba2 Ba 0.25053 0.62500 0.12553 1.00000
  Ba3 Ba 0.87500 0.74947 0.37447 1.00000
  Ba4 Ba 0.37500 0.50053 0.62553 1.00000
  B1 B 0.75000 0.25000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  P1 P 0.02539 0.12500 0.40039 1.00000
  P2 P 0.72461 0.62500 0.59961 1.00000
  P3 P 0.87500 0.27539 0.90039 1.00000
  P4 P 0.37500 0.97461 0.09961 1.00000
  O1 O 0.81286 0.14204 0.34177 1.00000
  O2 O 0.80028 0.47110 0.65823 1.00000
  O3 O 0.85796 0.19972 0.67082 1.00000
  O4 O 0.93714 0.77890 0.82918 1.00000
  O5 O 0.52890 0.18714 0.32918 1.00000
  O6 O 0.94972 0.10796 0.17082 1.00000
  O7 O 0.89204 0.06286 0.84177 1.00000
  O8 O 0.22110 0.05028 0.15823 1.00000
  O9 O 0.19258 0.31529 0.65690 1.00000
  O10 O 0.65839 0.53568 0.34310 1.00000
  O11 O 0.68471 0.34161 0.87729 1.00000
  O12 O 0.55742 0.71432 0.62271 1.00000
  O13 O 0.46432 0.80742 0.12271 1.00000
  O14 O 0.09161 0.93471 0.37729 1.00000
  O15 O 0.06529 0.44258 0.15690 1.00000
  O16 O 0.28568 0.90839 0.84310 1.00000
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