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ZrTiRh6

Alexandria ALEX

Alex-ID: agm005800751 · Space group: C2/m (#12)

Basic Information

Formula
ZrTiRh6
Alex-ID
agm005800751
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.49
ų
Cell a
7.3563
Å
Cell b
9.2274
Å
Cell c
4.7828
Å
α angle
100.65
°
β angle
102.07
°
γ angle
124.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiRh6
Zr
2.00 · 12.5%
Ti
2.00 · 12.5%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-0.5341
eV/atom
Corrected total energy
-129.6484
eV
Raw total energy
-129.6484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.2356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1006_spg12

Decomposition

ZrTi4Rh15 Zr4TiRh15

Computed at

2023-07-25 06:52:59.333563

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: agm005800751).

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 agm005800751
data_agm005800751
_cell_length_a     7.35635
_cell_length_b     9.22739
_cell_length_c     4.78278
_cell_angle_alpha  100.64657
_cell_angle_beta   102.07153
_cell_angle_gamma  124.74523
_cell_volume       241.48521
_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 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.24505 0.62622 0.62382 1.00000
  Rh2 Rh 0.75495 0.37378 0.37618 1.00000
  Rh3 Rh 0.00908 0.75040 0.75999 1.00000
  Rh4 Rh 0.99092 0.24960 0.24001 1.00000
  Rh5 Rh 0.74506 0.12618 0.62376 1.00000
  Rh6 Rh 0.25494 0.87382 0.37624 1.00000
  Rh7 Rh 0.49087 0.74957 0.24005 1.00000
  Rh8 Rh 0.50913 0.25043 0.75995 1.00000
  Rh9 Rh 0.74416 0.87711 0.87522 1.00000
  Rh10 Rh 0.25584 0.12289 0.12478 1.00000
  Rh11 Rh 0.75580 0.62288 0.12485 1.00000
  Rh12 Rh 0.24420 0.37712 0.87515 1.00000
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