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K3Cd(BO2)5

Alexandria ALEX

Alex-ID: agm010366104 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3Cd(BO2)5
Alex-ID
agm010366104
Elements
4
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,144.97
ų
Cell a
8.0563
Å
Cell b
8.0563
Å
Cell c
19.6375
Å
α angle
87.47
°
β angle
87.47
°
γ angle
115.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cd(BO2)5
K
12.00 · 15.8%
Cd
4.00 · 5.3%
B
20.00 · 26.3%
O
40.00 · 52.6%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.6178
eV/atom
Corrected total energy
-547.7531
eV
Raw total energy
-519.6615
eV

Electronic Structure

Indirect band gap
3.6850
eV
Direct band gap
3.7355
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5D10_17_spg15

Decomposition

K3Cd(BO2)5

Computed at

2024-08-25 00:08:48.707130

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: agm010366104).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010366104
data_agm010366104
_cell_length_a     8.05632
_cell_length_b     8.05632
_cell_length_c     19.63746
_cell_angle_alpha  87.46999
_cell_angle_beta   87.46999
_cell_angle_gamma  115.65310
_cell_volume       1144.97049
_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 0.86404 0.03975 0.42239 1.00000
  K2 K 0.96025 0.13596 0.07761 1.00000
  K3 K 0.13596 0.96025 0.57761 1.00000
  K4 K 0.03975 0.86404 0.92239 1.00000
  K5 K 0.38845 0.56809 0.42491 1.00000
  K6 K 0.43191 0.61155 0.07509 1.00000
  K7 K 0.61155 0.43191 0.57509 1.00000
  K8 K 0.56809 0.38845 0.92491 1.00000
  K9 K 0.12503 0.87497 0.25000 1.00000
  K10 K 0.87497 0.12503 0.75000 1.00000
  K11 K 0.62333 0.37667 0.25000 1.00000
  K12 K 0.37667 0.62333 0.75000 1.00000
  Cd1 Cd 0.37863 0.06073 0.39677 1.00000
  Cd2 Cd 0.93927 0.62137 0.10323 1.00000
  Cd3 Cd 0.62137 0.93927 0.60323 1.00000
  Cd4 Cd 0.06073 0.37863 0.89677 1.00000
  B1 B 0.01807 0.70092 0.41997 1.00000
  B2 B 0.29908 0.98193 0.08003 1.00000
  B3 B 0.98193 0.29908 0.58003 1.00000
  B4 B 0.70092 0.01807 0.91997 1.00000
  B5 B 0.73078 0.41279 0.41856 1.00000
  B6 B 0.58721 0.26922 0.08144 1.00000
  B7 B 0.26922 0.58721 0.58144 1.00000
  B8 B 0.41279 0.73078 0.91856 1.00000
  B9 B 0.00253 0.46408 0.33453 1.00000
  B10 B 0.53592 0.99747 0.16547 1.00000
  B11 B 0.99747 0.53592 0.66547 1.00000
  B12 B 0.46408 0.00253 0.83453 1.00000
  B13 B 0.18904 0.28888 0.30119 1.00000
  B14 B 0.71112 0.81096 0.19881 1.00000
  B15 B 0.81096 0.71112 0.69881 1.00000
  B16 B 0.28888 0.18904 0.80119 1.00000
  B17 B 0.08422 0.43242 0.20966 1.00000
  B18 B 0.56758 0.91578 0.29034 1.00000
  B19 B 0.91578 0.56758 0.79034 1.00000
  B20 B 0.43242 0.08422 0.70966 1.00000
  O1 O 0.10824 0.86564 0.44700 1.00000
  O2 O 0.13436 0.89176 0.05300 1.00000
  O3 O 0.89176 0.13436 0.55300 1.00000
  O4 O 0.86564 0.10824 0.94700 1.00000
  O5 O 0.09295 0.64464 0.36559 1.00000
  O6 O 0.35536 0.90705 0.13441 1.00000
  O7 O 0.90705 0.35536 0.63441 1.00000
  O8 O 0.64464 0.09295 0.86559 1.00000
  O9 O 0.83614 0.58326 0.44689 1.00000
  O10 O 0.41674 0.16386 0.05311 1.00000
  O11 O 0.16386 0.41674 0.55311 1.00000
  O12 O 0.58326 0.83614 0.94689 1.00000
  O13 O 0.80888 0.36060 0.36418 1.00000
  O14 O 0.63940 0.19112 0.13582 1.00000
  O15 O 0.19112 0.63940 0.63582 1.00000
  O16 O 0.36060 0.80888 0.86418 1.00000
  O17 O 0.55643 0.31180 0.44606 1.00000
  O18 O 0.68820 0.44357 0.05394 1.00000
  O19 O 0.44357 0.68820 0.55394 1.00000
  O20 O 0.31180 0.55643 0.94606 1.00000
  O21 O 0.10534 0.35394 0.35004 1.00000
  O22 O 0.64606 0.89466 0.14996 1.00000
  O23 O 0.89466 0.64606 0.64996 1.00000
  O24 O 0.35394 0.10534 0.85004 1.00000
  O25 O 0.00201 0.49622 0.25949 1.00000
  O26 O 0.50378 0.99799 0.24051 1.00000
  O27 O 0.99799 0.50378 0.74051 1.00000
  O28 O 0.49622 0.00201 0.75949 1.00000
  O29 O 0.17792 0.32828 0.23111 1.00000
  O30 O 0.67172 0.82208 0.26889 1.00000
  O31 O 0.82208 0.67172 0.76889 1.00000
  O32 O 0.32828 0.17792 0.73111 1.00000
  O33 O 0.28030 0.18960 0.31709 1.00000
  O34 O 0.81040 0.71970 0.18291 1.00000
  O35 O 0.71970 0.81040 0.68291 1.00000
  O36 O 0.18960 0.28030 0.81709 1.00000
  O37 O 0.08119 0.46268 0.14166 1.00000
  O38 O 0.53732 0.91881 0.35834 1.00000
  O39 O 0.91881 0.53732 0.85834 1.00000
  O40 O 0.46268 0.08119 0.64166 1.00000
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