BaCrCd(PO4)2

Alexandria ALEX

Alex-ID: agm010929862 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCrCd(PO4)2

Alex-ID

agm010929862

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

361.20

Å³

Cell a

5.9134

Cell b

6.9782

Cell c

9.6705

α angle

108.56

β angle

101.56

γ angle

98.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCrCd(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0079

eV/atom

Formation energy

-2.6905

eV/atom

Corrected total energy

-195.8624

Raw total energy

-180.5997

Electronic Structure

Indirect band gap

1.8389

Direct band gap

1.8802

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABCD2E8_21_spg2

Decomposition

BaCdP2O7 Cr2CdO4 BaCrP2O7 Cd

Computed at

2024-10-01 17:30:41.980937

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: agm010929862).

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 agm010929862
data_agm010929862
_cell_length_a     5.91336
_cell_length_b     6.97825
_cell_length_c     9.67050
_cell_angle_alpha  108.56035
_cell_angle_beta   101.56214
_cell_angle_gamma  98.29507
_cell_volume       361.20018
_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 0.27287 0.80194 0.06556 1.00000
  Ba2 Ba 0.72713 0.19806 0.93444 1.00000
  Cr1 Cr 0.64739 0.84486 0.54431 1.00000
  Cr2 Cr 0.35261 0.15514 0.45569 1.00000
  Cd1 Cd 0.02407 0.41916 0.65829 1.00000
  Cd2 Cd 0.97593 0.58084 0.34171 1.00000
  P1 P 0.38158 0.42766 0.24174 1.00000
  P2 P 0.61842 0.57234 0.75826 1.00000
  P3 P 0.84233 0.03460 0.30261 1.00000
  P4 P 0.15767 0.96540 0.69739 1.00000
  O1 O 0.84518 0.56222 0.86913 1.00000
  O2 O 0.60449 0.47842 0.18571 1.00000
  O3 O 0.64236 0.78677 0.74184 1.00000
  O4 O 0.95058 0.08438 0.67690 1.00000
  O5 O 0.39551 0.52158 0.81429 1.00000
  O6 O 0.04511 0.73056 0.59916 1.00000
  O7 O 0.95489 0.26944 0.40084 1.00000
  O8 O 0.25212 0.99966 0.86460 1.00000
  O9 O 0.35764 0.21323 0.25816 1.00000
  O10 O 0.74788 0.00034 0.13540 1.00000
  O11 O 0.15482 0.43778 0.13087 1.00000
  O12 O 0.39036 0.59587 0.39691 1.00000
  O13 O 0.60964 0.40413 0.60309 1.00000
  O14 O 0.64072 0.94858 0.36409 1.00000
  O15 O 0.04942 0.91562 0.32310 1.00000
  O16 O 0.35928 0.05142 0.63591 1.00000

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