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Cd16Fe13

Alexandria ALEX

Alex-ID: agm007753758 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Cd16Fe13
Alex-ID
agm007753758
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
494.62
ų
Cell a
8.6291
Å
Cell b
8.6291
Å
Cell c
8.6291
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd16Fe13
Cd
16.00 · 55.2%
Fe
13.00 · 44.8%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.2900
eV/atom
Corrected total energy
-116.3826
eV
Raw total energy
-116.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9927
Total magnetisation
33.9862
μB

Additional Information

Prototype ID

A13B16_0_spg217

Decomposition

Fe Cd

Computed at

2024-05-28 22:42:36.463729

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: agm007753758).

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 agm007753758
data_agm007753758
_cell_length_a     8.62906
_cell_length_b     8.62906
_cell_length_c     8.62906
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       494.61631
_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 0.59695 0.59695 0.28484 1.00000
  Cd2 Cd 0.31211 0.31211 0.71516 1.00000
  Cd3 Cd 0.31211 0.71516 0.31211 1.00000
  Cd4 Cd 0.00000 0.40305 0.68789 1.00000
  Cd5 Cd 0.71516 0.31211 0.31211 1.00000
  Cd6 Cd 0.40305 0.00000 0.68789 1.00000
  Cd7 Cd 0.00000 0.66050 0.00000 1.00000
  Cd8 Cd 0.66050 0.00000 0.00000 1.00000
  Cd9 Cd 0.33950 0.33950 0.33950 1.00000
  Cd10 Cd 0.00000 0.00000 0.66050 1.00000
  Cd11 Cd 0.28484 0.59695 0.59695 1.00000
  Cd12 Cd 0.59695 0.28484 0.59695 1.00000
  Cd13 Cd 0.68789 0.00000 0.40305 1.00000
  Cd14 Cd 0.00000 0.68789 0.40305 1.00000
  Cd15 Cd 0.68789 0.40305 0.00000 1.00000
  Cd16 Cd 0.40305 0.68789 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.65654 0.82702 0.65654 1.00000
  Fe3 Fe 0.82702 0.65654 0.65654 1.00000
  Fe4 Fe 0.00000 0.17048 0.34346 1.00000
  Fe5 Fe 0.17048 0.00000 0.34346 1.00000
  Fe6 Fe 0.17048 0.34346 0.00000 1.00000
  Fe7 Fe 0.34346 0.17048 0.00000 1.00000
  Fe8 Fe 0.65654 0.65654 0.82702 1.00000
  Fe9 Fe 0.82952 0.82952 0.17298 1.00000
  Fe10 Fe 0.00000 0.34346 0.17048 1.00000
  Fe11 Fe 0.82952 0.17298 0.82952 1.00000
  Fe12 Fe 0.34346 0.00000 0.17048 1.00000
  Fe13 Fe 0.17298 0.82952 0.82952 1.00000
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