KCdB(PO4)2

Alexandria ALEX

Alex-ID: agm010932090 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KCdB(PO4)2

Alex-ID

agm010932090

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

375.10

Å³

Cell a

7.5825

Cell b

7.7586

Cell c

8.0994

α angle

60.73

β angle

64.83

γ angle

74.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCdB(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.5871

eV/atom

Corrected total energy

-185.6408

Raw total energy

-174.4041

Electronic Structure

Indirect band gap

4.0217

Direct band gap

4.0812

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E8_16_spg2

Decomposition

KCdB(PO4)2

Computed at

2024-12-20 21:37:54

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: agm010932090).

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 agm010932090
data_agm010932090
_cell_length_a     7.58253
_cell_length_b     7.75864
_cell_length_c     8.09935
_cell_angle_alpha  60.73080
_cell_angle_beta   64.82754
_cell_angle_gamma  74.46871
_cell_volume       375.09929
_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
  K1 K 0.27104 0.75590 0.56584 1.00000
  K2 K 0.72896 0.24410 0.43416 1.00000
  Cd1 Cd 0.21285 0.43734 0.26097 1.00000
  Cd2 Cd 0.78715 0.56266 0.73903 1.00000
  B1 B 0.29703 0.97976 0.93761 1.00000
  B2 B 0.70297 0.02024 0.06239 1.00000
  P1 P 0.04148 0.14328 0.72548 1.00000
  P2 P 0.44156 0.30619 0.89563 1.00000
  P3 P 0.55844 0.69381 0.10437 1.00000
  P4 P 0.95852 0.85672 0.27452 1.00000
  O1 O 0.20537 0.99039 0.80473 1.00000
  O2 O 0.25134 0.40229 0.99605 1.00000
  O3 O 0.08692 0.15878 0.51500 1.00000
  O4 O 0.96446 0.66148 0.27024 1.00000
  O5 O 0.79463 0.00961 0.19527 1.00000
  O6 O 0.44283 0.80445 0.95120 1.00000
  O7 O 0.59105 0.84373 0.16404 1.00000
  O8 O 0.15807 0.95881 0.13883 1.00000
  O9 O 0.84193 0.04119 0.86117 1.00000
  O10 O 0.42868 0.54098 0.30347 1.00000
  O11 O 0.91308 0.84122 0.48500 1.00000
  O12 O 0.03554 0.33852 0.72976 1.00000
  O13 O 0.55717 0.19555 0.04880 1.00000
  O14 O 0.57132 0.45902 0.69653 1.00000
  O15 O 0.40895 0.15627 0.83596 1.00000
  O16 O 0.74866 0.59771 0.00395 1.00000

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