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K2InAsCO7

Alexandria ALEX

Alex-ID: agm010903093 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2InAsCO7
Alex-ID
agm010903093
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
417.14
ų
Cell a
7.2124
Å
Cell b
5.7146
Å
Cell c
10.1249
Å
α angle
88.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InAsCO7
K
4.00 · 16.7%
In
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
-2.0229
eV/atom
Corrected total energy
-155.6603
eV
Raw total energy
-145.8283
eV

Electronic Structure

Indirect band gap
2.1193
eV
Direct band gap
2.1282
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1051
μB

Additional Information

Prototype ID

ABCD2E7_84_spg2

Decomposition

K2InAsCO7

Computed at

2024-05-27 02:04:52.861828

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: agm010903093).

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 agm010903093
data_agm010903093
_cell_length_a     7.21243
_cell_length_b     5.71455
_cell_length_c     10.12491
_cell_angle_alpha  88.38575
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.14059
_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 0.01631 0.74997 0.21281 1.00000
  K2 K 0.48369 0.74997 0.21281 1.00000
  K3 K 0.98369 0.25003 0.78719 1.00000
  K4 K 0.51631 0.25003 0.78719 1.00000
  In1 In 0.75000 0.28768 0.36722 1.00000
  In2 In 0.25000 0.71232 0.63278 1.00000
  As1 As 0.25000 0.21906 0.43117 1.00000
  As2 As 0.75000 0.78094 0.56883 1.00000
  C1 C 0.75000 0.23712 0.10617 1.00000
  C2 C 0.25000 0.76288 0.89383 1.00000
  O1 O 0.25000 0.79757 0.01602 1.00000
  O2 O 0.75000 0.44582 0.15764 1.00000
  O3 O 0.75000 0.06035 0.19504 1.00000
  O4 O 0.44228 0.30034 0.34117 1.00000
  O5 O 0.05772 0.30034 0.34117 1.00000
  O6 O 0.75000 0.65518 0.41553 1.00000
  O7 O 0.25000 0.91425 0.45138 1.00000
  O8 O 0.75000 0.08575 0.54862 1.00000
  O9 O 0.25000 0.34482 0.58447 1.00000
  O10 O 0.94228 0.69966 0.65883 1.00000
  O11 O 0.55772 0.69966 0.65883 1.00000
  O12 O 0.25000 0.93965 0.80496 1.00000
  O13 O 0.25000 0.55418 0.84236 1.00000
  O14 O 0.75000 0.20243 0.98398 1.00000
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