Navigation

HEAS Data Platform · Materials Science Database

TiZn2Rh5

Alexandria ALEX

Alex-ID: agm005961469 · Space group: I4/mmm (#139)

Basic Information

Formula
TiZn2Rh5
Alex-ID
agm005961469
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.83
ų
Cell a
3.9809
Å
Cell b
3.9809
Å
Cell c
7.6561
Å
α angle
105.07
°
β angle
105.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn2Rh5
Ti
1.00 · 12.5%
Zn
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.4866
eV/atom
Corrected total energy
-51.1016
eV
Raw total energy
-51.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

TiRh7 TiZn3Rh4

Computed at

2023-09-05 14:19:19

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: agm005961469).

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 agm005961469
data_agm005961469
_cell_length_a     3.98087
_cell_length_b     3.98087
_cell_length_c     7.65606
_cell_angle_alpha  105.06898
_cell_angle_beta   105.06898
_cell_angle_gamma  90.00001
_cell_volume       112.82991
_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 0.75045 0.75045 0.50090 1.00000
  Zn2 Zn 0.24955 0.24955 0.49910 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.87264 0.37264 0.74528 1.00000
  Rh3 Rh 0.37264 0.87264 0.74528 1.00000
  Rh4 Rh 0.12736 0.62736 0.25472 1.00000
  Rh5 Rh 0.62736 0.12736 0.25472 1.00000
Get direct link