KCdB(AsO4)2

Alexandria ALEX

Alex-ID: agm010924286 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KCdB(AsO4)2

Alex-ID

agm010924286

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

407.72

Å³

Cell a

8.1418

Cell b

7.7206

Cell c

8.4139

α angle

98.50

β angle

124.34

γ angle

100.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCdB(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0301

eV/atom

Formation energy

-1.9976

eV/atom

Corrected total energy

-167.2743

Raw total energy

-156.0377

Electronic Structure

Indirect band gap

3.0186

Direct band gap

3.0581

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E8_16_spg2

Decomposition

K2CdAs2O7 K5B19O31 Cd(AsO3)2

Computed at

2024-12-30 08:43:15

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: agm010924286).

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 agm010924286
data_agm010924286
_cell_length_a     8.14183
_cell_length_b     7.72061
_cell_length_c     8.41385
_cell_angle_alpha  98.50404
_cell_angle_beta   124.33821
_cell_angle_gamma  100.72571
_cell_volume       407.71705
_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 0.33580 0.69905 0.60093 1.00000
  K2 K 0.66420 0.30095 0.39907 1.00000
  Cd1 Cd 0.70758 0.81244 0.26429 1.00000
  Cd2 Cd 0.29242 0.18756 0.73571 1.00000
  B1 B 0.89740 0.69742 0.91599 1.00000
  B2 B 0.10260 0.30258 0.08401 1.00000
  As1 As 0.87958 0.98543 0.73040 1.00000
  As2 As 0.18764 0.54018 0.89249 1.00000
  As3 As 0.81236 0.45982 0.10751 1.00000
  As4 As 0.12042 0.01457 0.26960 1.00000
  O1 O 0.77771 0.80911 0.79298 1.00000
  O2 O 0.39213 0.72982 0.97819 1.00000
  O3 O 0.68061 0.96475 0.48730 1.00000
  O4 O 0.89986 0.03186 0.23708 1.00000
  O5 O 0.22229 0.19089 0.20702 1.00000
  O6 O 0.73641 0.56725 0.91753 1.00000
  O7 O 0.04704 0.41613 0.19415 1.00000
  O8 O 0.08964 0.80712 0.12218 1.00000
  O9 O 0.91036 0.19288 0.87782 1.00000
  O10 O 0.87893 0.61019 0.32160 1.00000
  O11 O 0.31939 0.03525 0.51270 1.00000
  O12 O 0.10014 0.96814 0.76292 1.00000
  O13 O 0.26359 0.43275 0.08247 1.00000
  O14 O 0.12107 0.38981 0.67840 1.00000
  O15 O 0.95296 0.58387 0.80585 1.00000
  O16 O 0.60787 0.27018 0.02181 1.00000

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