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Cd2Fe6HO

Alexandria ALEX

Alex-ID: agm007243784 · Space group: Fm-3m (#225)

Basic Information

Formula
Cd2Fe6HO
Alex-ID
agm007243784
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
134.15
ų
Cell a
5.7460
Å
Cell b
5.7460
Å
Cell c
5.7460
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Fe6HO
Cd
2.00 · 20.0%
Fe
6.00 · 60.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.8422
eV/atom
Formation energy
0.4668
eV/atom
Corrected total energy
-56.1529
eV
Raw total energy
-39.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0152
Total magnetisation
19.2538
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Fe(HO)2 Cd Fe

Computed at

2024-03-16 10:01:53.591700

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: agm007243784).

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 agm007243784
data_agm007243784
_cell_length_a     5.74603
_cell_length_b     5.74603
_cell_length_c     5.74603
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       134.14908
_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 0.75000 0.75000 0.75000 1.00000
  Cd2 Cd 0.25000 0.25000 0.25000 1.00000
  Fe1 Fe 0.76295 0.76295 0.23705 1.00000
  Fe2 Fe 0.76295 0.23705 0.23705 1.00000
  Fe3 Fe 0.76295 0.23705 0.76295 1.00000
  Fe4 Fe 0.23705 0.76295 0.23705 1.00000
  Fe5 Fe 0.23705 0.76295 0.76295 1.00000
  Fe6 Fe 0.23705 0.23705 0.76295 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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