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ZrTiRh

Alexandria ALEX

Alex-ID: agm005277488 · Space group: Amm2 (#38)

Basic Information

Formula
ZrTiRh
Alex-ID
agm005277488
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
213.17
ų
Cell a
5.3091
Å
Cell b
5.3091
Å
Cell c
8.5270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiRh
Zr
4.00 · 33.3%
Ti
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-101.5795
eV
Raw total energy
-101.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
13.1237
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

ZrTiRh

Computed at

2023-05-06 12:24:12.014287

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: agm005277488).

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 agm005277488
data_agm005277488
_cell_length_a     5.30912
_cell_length_b     5.30912
_cell_length_c     8.52699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.51296
_cell_volume       213.16649
_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 0.32840 0.67160 0.18419 1.00000
  Zr2 Zr 0.66216 0.33784 0.29828 1.00000
  Zr3 Zr 0.66216 0.33784 0.70172 1.00000
  Zr4 Zr 0.32840 0.67160 0.81581 1.00000
  Ti1 Ti 0.84825 0.15175 0.00000 1.00000
  Ti2 Ti 0.16805 0.34890 0.50000 1.00000
  Ti3 Ti 0.65110 0.83195 0.50000 1.00000
  Ti4 Ti 0.16350 0.83650 0.50000 1.00000
  Rh1 Rh 0.99483 0.00517 0.25885 1.00000
  Rh2 Rh 0.99483 0.00517 0.74115 1.00000
  Rh3 Rh 0.84402 0.64579 0.00000 1.00000
  Rh4 Rh 0.35421 0.15598 0.00000 1.00000
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