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K2FeAsCO7

Alexandria ALEX

Alex-ID: agm010909054 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K2FeAsCO7
Alex-ID
agm010909054
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
380.84
ų
Cell a
6.7114
Å
Cell b
5.6905
Å
Cell c
9.9729
Å
α angle
89.20
°
β angle
90.00
°
γ angle
90.00
°

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
0.0051
eV/atom
Formation energy
-1.9911
eV/atom
Corrected total energy
-166.2817
eV
Raw total energy
-150.9837
eV

Electronic Structure

Indirect band gap
2.3358
eV
Direct band gap
2.4537
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9915
μB

Additional Information

Prototype ID

ABCD2E7_99_spg4

Decomposition

K2FeAsCO7

Computed at

2024-04-21 11:40:56.158809

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: agm010909054).

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 agm010909054
data_agm010909054
_cell_length_a     6.71143
_cell_length_b     5.69051
_cell_length_c     9.97287
_cell_angle_alpha  89.19611
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.84047
_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 0.77329 0.73786 0.93467 1.00000
  K2 K 0.27329 0.26214 0.06533 1.00000
  K3 K 0.54548 0.24709 0.73244 1.00000
  K4 K 0.04548 0.75291 0.26756 1.00000
  Fe1 Fe 0.24180 0.72622 0.65135 1.00000
  Fe2 Fe 0.74180 0.27378 0.34865 1.00000
  As1 As 0.74834 0.77501 0.56490 1.00000
  As2 As 0.24834 0.22499 0.43510 1.00000
  C1 C 0.24279 0.76446 0.90425 1.00000
  C2 C 0.74279 0.23554 0.09575 1.00000
  O1 O 0.71945 0.22200 0.96917 1.00000
  O2 O 0.21945 0.77800 0.03083 1.00000
  O3 O 0.25453 0.56108 0.84357 1.00000
  O4 O 0.75453 0.43892 0.15643 1.00000
  O5 O 0.25097 0.94955 0.82474 1.00000
  O6 O 0.75097 0.05045 0.17526 1.00000
  O7 O 0.94562 0.73090 0.67230 1.00000
  O8 O 0.44562 0.26910 0.32770 1.00000
  O9 O 0.54922 0.73448 0.67196 1.00000
  O10 O 0.04922 0.26552 0.32804 1.00000
  O11 O 0.25485 0.41211 0.56736 1.00000
  O12 O 0.75485 0.58789 0.43264 1.00000
  O13 O 0.74553 0.06231 0.50736 1.00000
  O14 O 0.24553 0.93769 0.49264 1.00000
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