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YTa(SbRh)2

Alexandria ALEX

Alex-ID: agm012494580 · Space group: R3m (#160)

Basic Information

Formula
YTa(SbRh)2
Alex-ID
agm012494580
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
129.09
ų
Cell a
7.8523
Å
Cell b
7.8523
Å
Cell c
7.8523
Å
α angle
33.18
°
β angle
33.18
°
γ angle
33.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTa(SbRh)2
Y
1.00 · 16.7%
Ta
1.00 · 16.7%
Sb
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7862
eV/atom
Corrected total energy
-45.9807
eV
Raw total energy
-45.9807
eV

Electronic Structure

Indirect band gap
0.8709
eV
Direct band gap
1.2450
eV
DOS at Fermi level
-0.0223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

YTa(SbRh)2

Computed at

2025-04-14 13:41:44

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: agm012494580).

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 agm012494580
data_agm012494580
_cell_length_a     7.85230
_cell_length_b     7.85230
_cell_length_c     7.85230
_cell_angle_alpha  33.18082
_cell_angle_beta   33.18082
_cell_angle_gamma  33.18082
_cell_volume       129.08941
_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
  Y1 Y 0.66645 0.66645 0.66645 1.00000
  Ta1 Ta 0.16795 0.16795 0.16795 1.00000
  Sb1 Sb 0.91595 0.91595 0.91595 1.00000
  Sb2 Sb 0.41930 0.41930 0.41930 1.00000
  Rh1 Rh 0.79810 0.79810 0.79810 1.00000
  Rh2 Rh 0.28172 0.28172 0.28172 1.00000
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