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TaCd2Fe

Alexandria ALEX

Alex-ID: agm002829578 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TaCd2Fe
Alex-ID
agm002829578
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.80
ų
Cell a
7.5367
Å
Cell b
7.5367
Å
Cell c
5.9697
Å
α angle
50.86
°
β angle
50.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCd2Fe
Cd
4.00 · 50.0%
Fe
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9438
eV/atom
Formation energy
0.8438
eV/atom
Corrected total energy
-37.5746
eV
Raw total energy
-37.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.8050
Total magnetisation
4.2811
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ta6Fe7 Ta7Fe6 Cd

Computed at

2016-11-02 23:22:46

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: agm002829578).

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 agm002829578
data_agm002829578
_cell_length_a     7.53666
_cell_length_b     7.53666
_cell_length_c     5.96970
_cell_angle_alpha  50.85811
_cell_angle_beta   50.85811
_cell_angle_gamma  90.00000
_cell_volume       152.80122
_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 0.59746 0.12500 0.25000 1.00000
  Cd2 Cd 0.15254 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.40254 0.75000 1.00000
  Cd4 Cd 0.87500 0.84746 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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