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Cd2FeCo7

Alexandria ALEX

Alex-ID: agm012462004 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cd2FeCo7
Alex-ID
agm012462004
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.58
ų
Cell a
6.4716
Å
Cell b
6.4716
Å
Cell c
8.4887
Å
α angle
59.25
°
β angle
59.25
°
γ angle
75.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2FeCo7
Cd
4.00 · 20.0%
Fe
2.00 · 10.0%
Co
14.00 · 70.0%

Energy & Stability

Energy above hull
0.3004
eV/atom
Formation energy
0.2907
eV/atom
Corrected total energy
-114.5386
eV
Raw total energy
-114.5386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
23.0949
Total magnetisation
26.5596
μB

Additional Information

Prototype ID

AB2C7_636_spg15

Decomposition

FeCo Cd Co

Computed at

2024-07-09 10:38:02.328379

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: agm012462004).

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 agm012462004
data_agm012462004
_cell_length_a     6.47156
_cell_length_b     6.47156
_cell_length_c     8.48869
_cell_angle_alpha  59.25155
_cell_angle_beta   59.25155
_cell_angle_gamma  75.12038
_cell_volume       262.57981
_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
  Cd1 Cd 0.60325 0.08295 0.56921 1.00000
  Cd2 Cd 0.08295 0.60325 0.06921 1.00000
  Cd3 Cd 0.91705 0.39675 0.93079 1.00000
  Cd4 Cd 0.39675 0.91705 0.43079 1.00000
  Fe1 Fe 0.25114 0.74886 0.25000 1.00000
  Fe2 Fe 0.74886 0.25114 0.75000 1.00000
  Co1 Co 0.54740 0.71086 0.92140 1.00000
  Co2 Co 0.71086 0.54740 0.42140 1.00000
  Co3 Co 0.88471 0.67884 0.56043 1.00000
  Co4 Co 0.06190 0.10861 0.29671 1.00000
  Co5 Co 0.54645 0.45355 0.25000 1.00000
  Co6 Co 0.67884 0.88471 0.06043 1.00000
  Co7 Co 0.89139 0.93810 0.20329 1.00000
  Co8 Co 0.10861 0.06190 0.79671 1.00000
  Co9 Co 0.32116 0.11529 0.93957 1.00000
  Co10 Co 0.45355 0.54645 0.75000 1.00000
  Co11 Co 0.93810 0.89139 0.70329 1.00000
  Co12 Co 0.11529 0.32116 0.43957 1.00000
  Co13 Co 0.28914 0.45260 0.57860 1.00000
  Co14 Co 0.45260 0.28914 0.07860 1.00000
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