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Ti2Zn3Rh4

Alexandria ALEX

Alex-ID: agm005666832 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2Zn3Rh4
Alex-ID
agm005666832
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
128.96
ų
Cell a
4.2736
Å
Cell b
4.2750
Å
Cell c
8.1502
Å
α angle
89.98
°
β angle
90.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn3Rh4
Ti
2.00 · 22.2%
Zn
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.6352
eV/atom
Corrected total energy
-54.7467
eV
Raw total energy
-54.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.8365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

TiZn6Rh Zn53Rh7 TiZnRh2

Computed at

2023-06-29 04:20:04.638597

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: agm005666832).

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 agm005666832
data_agm005666832
_cell_length_a     4.27361
_cell_length_b     4.27503
_cell_length_c     8.15019
_cell_angle_alpha  89.97606
_cell_angle_beta   90.00267
_cell_angle_gamma  60.00846
_cell_volume       128.96407
_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 0.33317 0.33362 0.78427 1.00000
  Ti2 Ti 0.66683 0.66638 0.21573 1.00000
  Zn1 Zn 0.33349 0.33306 0.44221 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.66651 0.66694 0.55779 1.00000
  Rh1 Rh 0.66658 0.66682 0.89097 1.00000
  Rh2 Rh 0.00023 0.99959 0.32598 1.00000
  Rh3 Rh 0.99977 0.00041 0.67402 1.00000
  Rh4 Rh 0.33342 0.33318 0.10903 1.00000
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