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TiZn2FeRh4

Alexandria ALEX

Alex-ID: agm047807472 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TiZn2FeRh4
Alex-ID
agm047807472
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.27
ų
Cell a
7.4242
Å
Cell b
7.4242
Å
Cell c
7.4242
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn2FeRh4
Ti
1.00 · 12.5%
Zn
2.00 · 25.0%
Fe
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5275
eV/atom
Corrected total energy
-52.5398
eV
Raw total energy
-52.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0252
Total magnetisation
4.1158
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TiZn2FeRh4

Computed at

2024-09-25 06:01:26.099443

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: agm047807472).

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 agm047807472
data_agm047807472
_cell_length_a     7.42422
_cell_length_b     7.42422
_cell_length_c     7.42422
_cell_angle_alpha  33.53930
_cell_angle_beta   33.53930
_cell_angle_gamma  33.53930
_cell_volume       111.26541
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75050 0.75050 0.75050 1.00000
  Zn2 Zn 0.24950 0.24950 0.24950 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.37555 0.37555 0.37555 1.00000
  Rh2 Rh 0.87452 0.87452 0.87452 1.00000
  Rh3 Rh 0.12548 0.12548 0.12548 1.00000
  Rh4 Rh 0.62445 0.62445 0.62445 1.00000
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