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TiZnRh

Alexandria ALEX

Alex-ID: agm005584086 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TiZnRh
Alex-ID
agm005584086
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
91.11
ų
Cell a
4.2355
Å
Cell b
4.7393
Å
Cell c
5.0737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnRh
Ti
2.00 · 33.3%
Zn
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.5640
eV/atom
Corrected total energy
-36.4333
eV
Raw total energy
-36.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

TiZn3 Ti2Rh TiZnRh2

Computed at

2023-06-18 13:17:56.340987

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: agm005584086).

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 agm005584086
data_agm005584086
_cell_length_a     4.23547
_cell_length_b     4.73931
_cell_length_c     5.07369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.54139
_cell_volume       91.11192
_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 0.20992 0.41985 0.75000 1.00000
  Ti2 Ti 0.79008 0.58015 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.10876 0.21752 0.25000 1.00000
  Rh2 Rh 0.89124 0.78248 0.75000 1.00000
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