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K2BiAsCO7

Alexandria ALEX

Alex-ID: agm010909767 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2BiAsCO7
Alex-ID
agm010909767
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
448.78
ų
Cell a
7.4172
Å
Cell b
6.0173
Å
Cell c
10.0567
Å
α angle
89.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BiAsCO7
K
4.00 · 16.7%
Bi
2.00 · 8.3%
As
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9835
eV/atom
Corrected total energy
-156.9369
eV
Raw total energy
-147.1048
eV

Electronic Structure

Indirect band gap
3.4772
eV
Direct band gap
3.4829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_8_spg11

Decomposition

K2BiAsCO7

Computed at

2024-09-13 11:13:08.762674

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: agm010909767).

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 agm010909767
data_agm010909767
_cell_length_a     7.41717
_cell_length_b     6.01725
_cell_length_c     10.05670
_cell_angle_alpha  89.09527
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.78437
_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 0.01023 0.24319 0.71124 1.00000
  K2 K 0.48977 0.24319 0.71124 1.00000
  K3 K 0.51023 0.75681 0.28876 1.00000
  K4 K 0.98977 0.75681 0.28876 1.00000
  Bi1 Bi 0.75000 0.69438 0.88078 1.00000
  Bi2 Bi 0.25000 0.30562 0.11922 1.00000
  As1 As 0.25000 0.77281 0.91611 1.00000
  As2 As 0.75000 0.22719 0.08389 1.00000
  C1 C 0.75000 0.75648 0.60721 1.00000
  C2 C 0.25000 0.24352 0.39279 1.00000
  O1 O 0.25000 0.22352 0.51688 1.00000
  O2 O 0.75000 0.55894 0.66941 1.00000
  O3 O 0.75000 0.92805 0.68835 1.00000
  O4 O 0.06317 0.65811 0.84048 1.00000
  O5 O 0.43683 0.65811 0.84048 1.00000
  O6 O 0.75000 0.30947 0.91658 1.00000
  O7 O 0.25000 0.05754 0.90548 1.00000
  O8 O 0.75000 0.94246 0.09452 1.00000
  O9 O 0.25000 0.69053 0.08342 1.00000
  O10 O 0.56317 0.34189 0.15952 1.00000
  O11 O 0.93683 0.34189 0.15952 1.00000
  O12 O 0.25000 0.07195 0.31165 1.00000
  O13 O 0.25000 0.44106 0.33059 1.00000
  O14 O 0.75000 0.77648 0.48312 1.00000
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