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HEAS Data Platform · Materials Science Database

TiZn6Rh

Alexandria ALEX

Alex-ID: agm070025075 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TiZn6Rh
Alex-ID
agm070025075
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
463.14
ų
Cell a
6.7103
Å
Cell b
6.7103
Å
Cell c
10.9840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn6Rh
Ti
4.00 · 12.5%
Zn
24.00 · 75.0%
Rh
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-99.8853
eV
Raw total energy
-99.8853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
15.5266
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_123_spg65

Decomposition

TiZn6Rh

Computed at

2025-02-28 21:56:57

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: agm070025075).

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 agm070025075
data_agm070025075
_cell_length_a     6.71025
_cell_length_b     6.71025
_cell_length_c     10.98403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.54213
_cell_volume       463.13500
_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 0.24361 0.75639 0.50000 1.00000
  Ti2 Ti 0.75639 0.24361 0.50000 1.00000
  Ti3 Ti 0.00000 0.00000 0.24781 1.00000
  Ti4 Ti 0.00000 0.00000 0.75219 1.00000
  Zn1 Zn 0.24957 0.75043 0.24690 1.00000
  Zn2 Zn 0.62228 0.87308 0.37382 1.00000
  Zn3 Zn 0.37772 0.12692 0.37382 1.00000
  Zn4 Zn 0.75043 0.24957 0.24690 1.00000
  Zn5 Zn 0.12692 0.37772 0.37382 1.00000
  Zn6 Zn 0.87308 0.62228 0.37382 1.00000
  Zn7 Zn 0.00000 0.00000 0.00000 1.00000
  Zn8 Zn 0.38648 0.13292 0.12366 1.00000
  Zn9 Zn 0.13292 0.38648 0.12366 1.00000
  Zn10 Zn 0.24957 0.75043 0.75310 1.00000
  Zn11 Zn 0.61352 0.86708 0.87634 1.00000
  Zn12 Zn 0.38648 0.13292 0.87634 1.00000
  Zn13 Zn 0.75043 0.24957 0.75310 1.00000
  Zn14 Zn 0.13292 0.38648 0.87634 1.00000
  Zn15 Zn 0.86708 0.61352 0.87634 1.00000
  Zn16 Zn 0.00000 0.00000 0.50000 1.00000
  Zn17 Zn 0.37772 0.12692 0.62618 1.00000
  Zn18 Zn 0.12692 0.37772 0.62618 1.00000
  Zn19 Zn 0.50000 0.50000 0.00000 1.00000
  Zn20 Zn 0.86708 0.61352 0.12366 1.00000
  Zn21 Zn 0.61352 0.86708 0.12366 1.00000
  Zn22 Zn 0.50000 0.50000 0.50000 1.00000
  Zn23 Zn 0.87308 0.62228 0.62618 1.00000
  Zn24 Zn 0.62228 0.87308 0.62618 1.00000
  Rh1 Rh 0.23863 0.76137 0.00000 1.00000
  Rh2 Rh 0.76137 0.23863 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.25527 1.00000
  Rh4 Rh 0.50000 0.50000 0.74473 1.00000
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