BaCrFe(PO4)2

Alexandria ALEX

Alex-ID: agm010928868 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCrFe(PO4)2

Alex-ID

agm010928868

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

347.72

Å³

Cell a

5.7566

Cell b

6.9306

Cell c

9.6580

α angle

108.96

β angle

101.16

γ angle

98.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCrFe(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0113

eV/atom

Formation energy

-2.7250

eV/atom

Corrected total energy

-211.8393

Raw total energy

-191.1106

Electronic Structure

Indirect band gap

2.6467

Direct band gap

2.7034

DOS at Fermi level

0.0000

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

ABCD2E8_28_spg2

Decomposition

Ba3Cr3(PO4)4 Fe3(PO4)2

Computed at

2024-11-08 15:36:59.207983

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: agm010928868).

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 agm010928868
data_agm010928868
_cell_length_a     5.75660
_cell_length_b     6.93063
_cell_length_c     9.65805
_cell_angle_alpha  108.96098
_cell_angle_beta   101.15647
_cell_angle_gamma  98.80386
_cell_volume       347.71634
_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 0.25240 0.80423 0.06115 1.00000
  Ba2 Ba 0.74760 0.19577 0.93885 1.00000
  Cr1 Cr 0.64163 0.84521 0.54380 1.00000
  Cr2 Cr 0.35837 0.15479 0.45620 1.00000
  Fe1 Fe 0.00443 0.41325 0.64210 1.00000
  Fe2 Fe 0.99557 0.58675 0.35790 1.00000
  P1 P 0.39420 0.43059 0.24657 1.00000
  P2 P 0.60580 0.56941 0.75343 1.00000
  P3 P 0.84246 0.03021 0.30476 1.00000
  P4 P 0.15754 0.96979 0.69524 1.00000
  O1 O 0.81188 0.55732 0.87745 1.00000
  O2 O 0.65019 0.49077 0.22084 1.00000
  O3 O 0.64574 0.78892 0.74341 1.00000
  O4 O 0.95104 0.09264 0.67132 1.00000
  O5 O 0.34981 0.50923 0.77916 1.00000
  O6 O 0.04427 0.73092 0.59443 1.00000
  O7 O 0.95573 0.26908 0.40557 1.00000
  O8 O 0.24375 0.00503 0.86355 1.00000
  O9 O 0.35426 0.21108 0.25659 1.00000
  O10 O 0.75625 0.99497 0.13645 1.00000
  O11 O 0.18812 0.44268 0.12255 1.00000
  O12 O 0.36839 0.59230 0.39879 1.00000
  O13 O 0.63161 0.40770 0.60121 1.00000
  O14 O 0.62699 0.94391 0.36091 1.00000
  O15 O 0.04896 0.90736 0.32868 1.00000
  O16 O 0.37301 0.05609 0.63909 1.00000

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