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K2FeAsCO7

Alexandria ALEX

Alex-ID: agm010228970 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2FeAsCO7
Alex-ID
agm010228970
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.68
ų
Cell a
5.6940
Å
Cell b
6.7324
Å
Cell c
9.9071
Å
α angle
89.13
°
β angle
89.18
°
γ angle
89.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeAsCO7
K
4.00 · 16.7%
Fe
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
-1.9962
eV/atom
Corrected total energy
-166.4041
eV
Raw total energy
-151.1060
eV

Electronic Structure

Indirect band gap
2.3638
eV
Direct band gap
2.4653
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9929
μB

Additional Information

Prototype ID

ABCD2E7_23_spg2

Decomposition

K2FeAsCO7

Computed at

2024-04-06 21:42:50

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: agm010228970).

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 agm010228970
data_agm010228970
_cell_length_a     5.69401
_cell_length_b     6.73243
_cell_length_c     9.90706
_cell_angle_alpha  89.12537
_cell_angle_beta   89.18159
_cell_angle_gamma  89.42649
_cell_volume       379.68094
_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 0.75993 0.30558 0.06066 1.00000
  K2 K 0.24007 0.69442 0.93934 1.00000
  K3 K 0.25150 0.05377 0.26378 1.00000
  K4 K 0.74850 0.94623 0.73622 1.00000
  Fe1 Fe 0.77406 0.75087 0.34949 1.00000
  Fe2 Fe 0.22594 0.24913 0.65051 1.00000
  As1 As 0.72631 0.25341 0.43365 1.00000
  As2 As 0.27369 0.74659 0.56635 1.00000
  C1 C 0.73623 0.75836 0.09495 1.00000
  C2 C 0.26377 0.24164 0.90505 1.00000
  O1 O 0.27735 0.25496 0.03303 1.00000
  O2 O 0.72265 0.74504 0.96697 1.00000
  O3 O 0.93934 0.76596 0.15600 1.00000
  O4 O 0.06066 0.23404 0.84400 1.00000
  O5 O 0.55122 0.75628 0.17522 1.00000
  O6 O 0.44878 0.24372 0.82478 1.00000
  O7 O 0.75488 0.05942 0.32204 1.00000
  O8 O 0.24512 0.94058 0.67796 1.00000
  O9 O 0.78358 0.45525 0.33139 1.00000
  O10 O 0.21642 0.54475 0.66861 1.00000
  O11 O 0.08439 0.77477 0.43498 1.00000
  O12 O 0.91561 0.22523 0.56502 1.00000
  O13 O 0.43972 0.25006 0.49256 1.00000
  O14 O 0.56028 0.74994 0.50744 1.00000
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