Navigation

HEAS Data Platform · Materials Science Database

CdFeAu

Alexandria ALEX

Alex-ID: agm003962835 · Space group: I4mm (#107)

Basic Information

Formula
CdFeAu
Alex-ID
agm003962835
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
50.97
ų
Cell a
6.2829
Å
Cell b
6.2829
Å
Cell c
6.2829
Å
α angle
153.02
°
β angle
153.01
°
γ angle
38.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFeAu
Au
1.00 · 33.3%
Cd
1.00 · 33.3%
Fe
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2574
eV/atom
Formation energy
0.1388
eV/atom
Corrected total energy
-12.2472
eV
Raw total energy
-12.2472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.6333
Total magnetisation
2.7781
μB

Additional Information

Prototype ID

ABC_7265_spg44

Decomposition

Fe CdAu

Computed at

2023-03-09 14:58:42.318402

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: agm003962835).

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 agm003962835
data_agm003962835
_cell_length_a     6.28289
_cell_length_b     6.28289
_cell_length_c     6.28289
_cell_angle_alpha  153.02306
_cell_angle_beta   153.01301
_cell_angle_gamma  38.52843
_cell_volume       50.96989
_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
  Au1 Au 0.01293 0.01293 0.00000 1.00000
  Cd1 Cd 0.32573 0.32573 1.00000 1.00000
  Fe1 Fe 0.66134 0.66134 0.00000 1.00000
Get direct link