BaCdCu(PO4)2

Alexandria ALEX

Alex-ID: agm010917508 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCdCu(PO4)2

Alex-ID

agm010917508

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

353.37

Å³

Cell a

5.9353

Cell b

6.9196

Cell c

9.5221

α angle

108.02

β angle

102.19

γ angle

98.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCdCu(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0274

eV/atom

Formation energy

-2.4853

eV/atom

Corrected total energy

-179.6023

Raw total energy

-168.3657

Electronic Structure

Indirect band gap

0.7937

Direct band gap

0.8462

DOS at Fermi level

-0.1991

Total magnetisation

1.9725

μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

CuO BaCdP2O7

Computed at

2025-01-15 22:19:34

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: agm010917508).

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 agm010917508
data_agm010917508
_cell_length_a     5.93527
_cell_length_b     6.91955
_cell_length_c     9.52210
_cell_angle_alpha  108.02500
_cell_angle_beta   102.19313
_cell_angle_gamma  98.76697
_cell_volume       353.36774
_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 0.27732 0.80427 0.07129 1.00000
  Ba2 Ba 0.72268 0.19573 0.92871 1.00000
  Cd1 Cd 0.02280 0.41785 0.65908 1.00000
  Cd2 Cd 0.97720 0.58215 0.34092 1.00000
  Cu1 Cu 0.64968 0.84544 0.53953 1.00000
  Cu2 Cu 0.35032 0.15456 0.46047 1.00000
  P1 P 0.38596 0.42906 0.24795 1.00000
  P2 P 0.61404 0.57094 0.75205 1.00000
  P3 P 0.84825 0.03606 0.30460 1.00000
  P4 P 0.15175 0.96394 0.69540 1.00000
  O1 O 0.84640 0.56680 0.86498 1.00000
  O2 O 0.60168 0.47448 0.18478 1.00000
  O3 O 0.63564 0.78499 0.72982 1.00000
  O4 O 0.93983 0.07775 0.67208 1.00000
  O5 O 0.39832 0.52552 0.81522 1.00000
  O6 O 0.04645 0.72706 0.59820 1.00000
  O7 O 0.95355 0.27294 0.40180 1.00000
  O8 O 0.24897 0.00202 0.86625 1.00000
  O9 O 0.36436 0.21501 0.27018 1.00000
  O10 O 0.75103 0.99798 0.13375 1.00000
  O11 O 0.15360 0.43320 0.13502 1.00000
  O12 O 0.39928 0.60514 0.40223 1.00000
  O13 O 0.60072 0.39486 0.59777 1.00000
  O14 O 0.64676 0.93991 0.36260 1.00000
  O15 O 0.06017 0.92225 0.32792 1.00000
  O16 O 0.35324 0.06009 0.63740 1.00000

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