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KNa2FeAsCO7

Alexandria ALEX

Alex-ID: agm010409837 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KNa2FeAsCO7
Alex-ID
agm010409837
Elements
6
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
359.37
ų
Cell a
5.4900
Å
Cell b
6.8958
Å
Cell c
9.4977
Å
α angle
90.84
°
β angle
91.49
°
γ angle
90.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2FeAsCO7
K
2.00 · 7.7%
Na
4.00 · 15.4%
Fe
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.0068
eV/atom
Corrected total energy
-173.7457
eV
Raw total energy
-158.4476
eV

Electronic Structure

Indirect band gap
2.4920
eV
Direct band gap
2.4920
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0011
μB

Additional Information

Prototype ID

ABCDE2F7_10_spg1

Decomposition

K3Na3Fe2As2(CO7)2 Na3FeAsCO7

Computed at

2025-02-04 10:24:01

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: agm010409837).

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 agm010409837
data_agm010409837
_cell_length_a     5.49001
_cell_length_b     6.89577
_cell_length_c     9.49769
_cell_angle_alpha  90.84382
_cell_angle_beta   91.49137
_cell_angle_gamma  90.69987
_cell_volume       359.37281
_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 0.76420 0.26173 0.92305 1.00000
  K2 K 0.75515 0.51414 0.25207 1.00000
  Na1 Na 0.24680 0.00288 0.73682 1.00000
  Na2 Na 0.25000 0.49206 0.73604 1.00000
  Na3 Na 0.74922 0.99916 0.25836 1.00000
  Na4 Na 0.23582 0.79788 0.07382 1.00000
  Fe1 Fe 0.22123 0.23605 0.35334 1.00000
  Fe2 Fe 0.78470 0.74990 0.65152 1.00000
  As1 As 0.71303 0.24127 0.58025 1.00000
  As2 As 0.29900 0.74634 0.42231 1.00000
  C1 C 0.71159 0.76548 0.93137 1.00000
  C2 C 0.26969 0.23488 0.06889 1.00000
  O1 O 0.27048 0.24581 0.93202 1.00000
  O2 O 0.93324 0.75446 0.88492 1.00000
  O3 O 0.52770 0.75331 0.84060 1.00000
  O4 O 0.80344 0.05191 0.68608 1.00000
  O5 O 0.79524 0.44836 0.67650 1.00000
  O6 O 0.39732 0.23702 0.56114 1.00000
  O7 O 0.15624 0.74310 0.58102 1.00000
  O8 O 0.85104 0.23495 0.42143 1.00000
  O9 O 0.60994 0.77633 0.45051 1.00000
  O10 O 0.24837 0.53859 0.32091 1.00000
  O11 O 0.19869 0.93026 0.31341 1.00000
  O12 O 0.47065 0.22390 0.14378 1.00000
  O13 O 0.06414 0.23254 0.13543 1.00000
  O14 O 0.67306 0.78772 0.06443 1.00000
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