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Zr2TiRh3

Alexandria ALEX

Alex-ID: agm044014593 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr2TiRh3
Alex-ID
agm044014593
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
406.94
ų
Cell a
13.7598
Å
Cell b
13.7598
Å
Cell c
4.4579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiRh3
Zr
8.00 · 33.3%
Ti
4.00 · 16.7%
Rh
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.7355
eV/atom
Corrected total energy
-205.8351
eV
Raw total energy
-205.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
26.6619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Zr2TiRh3

Computed at

2025-04-14 16:18:01

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: agm044014593).

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 agm044014593
data_agm044014593
_cell_length_a     13.75977
_cell_length_b     13.75977
_cell_length_c     4.45788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.17449
_cell_volume       406.93702
_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
  Zr1 Zr 0.87263 0.12737 0.25000 1.00000
  Zr2 Zr 0.29387 0.70613 0.75000 1.00000
  Zr3 Zr 0.70613 0.29387 0.25000 1.00000
  Zr4 Zr 0.12737 0.87263 0.75000 1.00000
  Zr5 Zr 0.61985 0.38015 0.75000 1.00000
  Zr6 Zr 0.53888 0.46112 0.25000 1.00000
  Zr7 Zr 0.46112 0.53888 0.75000 1.00000
  Zr8 Zr 0.38015 0.61985 0.25000 1.00000
  Ti1 Ti 0.78862 0.21138 0.75000 1.00000
  Ti2 Ti 0.21138 0.78862 0.25000 1.00000
  Ti3 Ti 0.04162 0.95838 0.25000 1.00000
  Ti4 Ti 0.95838 0.04162 0.75000 1.00000
  Rh1 Rh 0.54572 0.96644 0.25000 1.00000
  Rh2 Rh 0.03356 0.45428 0.25000 1.00000
  Rh3 Rh 0.45428 0.03356 0.75000 1.00000
  Rh4 Rh 0.96644 0.54572 0.75000 1.00000
  Rh5 Rh 0.35680 0.10778 0.25000 1.00000
  Rh6 Rh 0.89222 0.64320 0.25000 1.00000
  Rh7 Rh 0.82383 0.74443 0.75000 1.00000
  Rh8 Rh 0.25557 0.17617 0.75000 1.00000
  Rh9 Rh 0.17617 0.25557 0.25000 1.00000
  Rh10 Rh 0.74443 0.82383 0.25000 1.00000
  Rh11 Rh 0.64320 0.89222 0.75000 1.00000
  Rh12 Rh 0.10778 0.35680 0.75000 1.00000
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