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FeCuC5N6O

Alexandria ALEX

Alex-ID: agm005250737 · Space group: I4mm (#107)

Basic Information

Formula
FeCuC5N6O
Alex-ID
agm005250737
Elements
5
Sites
14
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
281.68
ų
Cell a
7.4918
Å
Cell b
7.4918
Å
Cell c
7.4918
Å
α angle
123.18
°
β angle
123.18
°
γ angle
84.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCuC5N6O
Fe
1.00 · 7.1%
Cu
1.00 · 7.1%
C
5.00 · 35.7%
N
6.00 · 42.9%
O
1.00 · 7.1%

Energy & Stability

Energy above hull
0.5910
eV/atom
Formation energy
0.3392
eV/atom
Corrected total energy
-106.6664
eV
Raw total energy
-103.2311
eV

Electronic Structure

Indirect band gap
0.9307
eV
Direct band gap
1.0746
eV
DOS at Fermi level
-0.0445
Total magnetisation
0.9507
μB

Additional Information

Prototype ID

ABCD5E6_22_spg107

Decomposition

FeCO3 FeN N2 C Cu

Computed at

2023-05-06 15:04:20.358979

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: agm005250737).

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 agm005250737
data_agm005250737
_cell_length_a     7.49185
_cell_length_b     7.49185
_cell_length_c     7.49185
_cell_angle_alpha  123.17711
_cell_angle_beta   123.17711
_cell_angle_gamma  84.57990
_cell_volume       281.68244
_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
  Fe1 Fe 0.99740 0.99740 0.00000 1.00000
  Cu1 Cu 0.47672 0.47672 0.00000 1.00000
  C1 C 0.17252 0.17252 0.00000 1.00000
  C2 C 0.19864 0.19864 0.38317 1.00000
  C3 C 0.81547 0.19864 0.00000 1.00000
  C4 C 0.19864 0.81547 0.00000 1.00000
  C5 C 0.81547 0.81547 0.61683 1.00000
  N1 N 0.69529 0.69529 0.38577 1.00000
  N2 N 0.27796 0.27796 0.00000 1.00000
  N3 N 0.69529 0.30952 0.00000 1.00000
  N4 N 0.30952 0.69529 0.00000 1.00000
  N5 N 0.84746 0.84746 0.00000 1.00000
  N6 N 0.30952 0.30952 0.61423 1.00000
  O1 O 0.74388 0.74388 0.00000 1.00000
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