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CdFe3Rh4

Alexandria ALEX

Alex-ID: agm049065710 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CdFe3Rh4
Alex-ID
agm049065710
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
115.51
ų
Cell a
3.0271
Å
Cell b
3.0271
Å
Cell c
12.6057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe3Rh4
Cd
1.00 · 12.5%
Fe
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-56.4187
eV
Raw total energy
-56.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9664
Total magnetisation
13.1095
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

FeRh3 Fe4Rh3 CdFe2Rh3

Computed at

2024-11-01 18:07:12.373719

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: agm049065710).

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 agm049065710
data_agm049065710
_cell_length_a     3.02709
_cell_length_b     3.02709
_cell_length_c     12.60570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.50953
_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
  Fe1 Fe 0.00000 0.00000 0.26022 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.73978 1.00000
  Rh1 Rh 0.50000 0.50000 0.85001 1.00000
  Rh2 Rh 0.50000 0.50000 0.14999 1.00000
  Rh3 Rh 0.50000 0.50000 0.38201 1.00000
  Rh4 Rh 0.50000 0.50000 0.61799 1.00000
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