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K3CdAsCO7

Alexandria ALEX

Alex-ID: agm010983038 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3CdAsCO7
Alex-ID
agm010983038
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
430.73
ų
Cell a
7.2616
Å
Cell b
5.8359
Å
Cell c
10.1655
Å
α angle
90.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CdAsCO7
K
6.00 · 23.1%
Cd
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-1.9673
eV/atom
Corrected total energy
-156.7710
eV
Raw total energy
-146.9390
eV

Electronic Structure

Indirect band gap
2.4954
eV
Direct band gap
2.5399
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_5_spg4

Decomposition

K3CdAsCO7

Computed at

2024-07-20 22:10:51.445788

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: agm010983038).

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 agm010983038
data_agm010983038
_cell_length_a     7.26157
_cell_length_b     5.83593
_cell_length_c     10.16551
_cell_angle_alpha  90.96633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.73300
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.25000 0.54594 0.84519 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.00000 0.50000 0.50000 1.00000
  K5 K 0.75000 0.45406 0.15481 1.00000
  K6 K 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.96896 0.69989 1.00000
  Cd2 Cd 0.25000 0.03104 0.30011 1.00000
  As1 As 0.25000 0.00733 0.65097 1.00000
  As2 As 0.75000 0.99267 0.34903 1.00000
  C1 C 0.75000 0.50377 0.83230 1.00000
  C2 C 0.25000 0.49623 0.16770 1.00000
  O1 O 0.75000 0.66307 0.92415 1.00000
  O2 O 0.75000 0.28619 0.86673 1.00000
  O3 O 0.06180 0.91244 0.74145 1.00000
  O4 O 0.43820 0.91244 0.74145 1.00000
  O5 O 0.75000 0.55821 0.70964 1.00000
  O6 O 0.25000 0.29647 0.63886 1.00000
  O7 O 0.25000 0.87093 0.49839 1.00000
  O8 O 0.75000 0.12907 0.50161 1.00000
  O9 O 0.75000 0.70353 0.36114 1.00000
  O10 O 0.25000 0.44179 0.29036 1.00000
  O11 O 0.93820 0.08756 0.25855 1.00000
  O12 O 0.56180 0.08756 0.25855 1.00000
  O13 O 0.25000 0.71381 0.13327 1.00000
  O14 O 0.25000 0.33693 0.07585 1.00000
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