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CdIn2Fe

Alexandria ALEX

Alex-ID: agm002829588 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CdIn2Fe
Alex-ID
agm002829588
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.63
ų
Cell a
4.3488
Å
Cell b
4.3488
Å
Cell c
9.7824
Å
α angle
77.16
°
β angle
77.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn2Fe
Cd
2.00 · 25.0%
Fe
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6726
eV/atom
Formation energy
0.6683
eV/atom
Corrected total energy
-24.5044
eV
Raw total energy
-24.5044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
11.5014
Total magnetisation
0.4629
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cd4In3 CdIn6 Fe

Computed at

2017-02-21 06:03:20

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: agm002829588).

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 agm002829588
data_agm002829588
_cell_length_a     4.34879
_cell_length_b     4.34879
_cell_length_c     9.78241
_cell_angle_alpha  77.15727
_cell_angle_beta   77.15727
_cell_angle_gamma  90.00000
_cell_volume       175.62633
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  In1 In 0.59269 0.12500 0.25000 1.00000
  In2 In 0.15731 0.62500 0.25000 1.00000
  In3 In 0.37500 0.40731 0.75000 1.00000
  In4 In 0.87500 0.84269 0.75000 1.00000
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