BaFeBP2O9

Alexandria ALEX

Alex-ID: agm005250893 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaFeBP2O9

Alex-ID

agm005250893

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

354.86

Å³

Cell a

5.3443

Cell b

8.1260

Cell c

8.3081

α angle

88.49

β angle

87.79

γ angle

79.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaFeBP2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0293

eV/atom

Formation energy

-2.7871

eV/atom

Corrected total energy

-223.0504

Raw total energy

-204.9431

Electronic Structure

Indirect band gap

2.6379

Direct band gap

2.6422

DOS at Fermi level

0.0000

Total magnetisation

9.9051

μB

Additional Information

Prototype ID

ABCD2E9_4_spg2

Decomposition

FePO4 BaBPO5

Computed at

2023-05-11 03:49:55.158156

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: agm005250893).

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 agm005250893
data_agm005250893
_cell_length_a     5.34430
_cell_length_b     8.12596
_cell_length_c     8.30807
_cell_angle_alpha  88.49426
_cell_angle_beta   87.79014
_cell_angle_gamma  79.88809
_cell_volume       354.86056
_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 0.72739 0.13264 0.30887 1.00000
  Ba2 Ba 0.27261 0.86736 0.69113 1.00000
  Fe1 Fe 0.27691 0.78920 0.19349 1.00000
  Fe2 Fe 0.72309 0.21080 0.80651 1.00000
  B1 B 0.12798 0.45614 0.26277 1.00000
  B2 B 0.87202 0.54386 0.73723 1.00000
  P1 P 0.20086 0.29671 0.57494 1.00000
  P2 P 0.79914 0.70329 0.42506 1.00000
  P3 P 0.22300 0.18639 0.05675 1.00000
  P4 P 0.77700 0.81361 0.94325 1.00000
  O1 O 0.45003 0.19106 0.63495 1.00000
  O2 O 0.54997 0.80894 0.36505 1.00000
  O3 O 0.01394 0.80938 0.41368 1.00000
  O4 O 0.98606 0.19062 0.58632 1.00000
  O5 O 0.12678 0.46475 0.66449 1.00000
  O6 O 0.87322 0.53525 0.33551 1.00000
  O7 O 0.26563 0.33735 0.39430 1.00000
  O8 O 0.73437 0.66265 0.60570 1.00000
  O9 O 0.07553 0.14451 0.91376 1.00000
  O10 O 0.92447 0.85549 0.08624 1.00000
  O11 O 0.49435 0.21461 0.00973 1.00000
  O12 O 0.50565 0.78539 0.99027 1.00000
  O13 O 0.24568 0.04818 0.19273 1.00000
  O14 O 0.75432 0.95182 0.80727 1.00000
  O15 O 0.05610 0.34366 0.13857 1.00000
  O16 O 0.94390 0.65634 0.86143 1.00000
  O17 O 0.28678 0.56283 0.20591 1.00000
  O18 O 0.71322 0.43717 0.79409 1.00000

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