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Y5(TeRh)2

Alexandria ALEX

Alex-ID: agm005563993 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Y5(TeRh)2
Alex-ID
agm005563993
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
475.13
ų
Cell a
7.8188
Å
Cell b
7.7692
Å
Cell c
8.7441
Å
α angle
90.00
°
β angle
63.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(TeRh)2
Y
10.00 · 55.6%
Te
4.00 · 22.2%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.0127
eV/atom
Corrected total energy
-124.8311
eV
Raw total energy
-124.8311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.3604
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B2C5_567_spg64

Decomposition

Y5Te4Rh Y5Rh3

Computed at

2023-06-03 13:06:17.065956

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: agm005563993).

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 agm005563993
data_agm005563993
_cell_length_a     7.81881
_cell_length_b     7.76925
_cell_length_c     8.74412
_cell_angle_alpha  90.00000
_cell_angle_beta   63.44293
_cell_angle_gamma  90.00000
_cell_volume       475.12819
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.45776 0.15858 0.76391 1.00000
  Y4 Y 0.77833 0.84142 0.76391 1.00000
  Y5 Y 0.27833 0.65858 0.76391 1.00000
  Y6 Y 0.95776 0.34142 0.76391 1.00000
  Y7 Y 0.54224 0.84142 0.23609 1.00000
  Y8 Y 0.22167 0.15858 0.23609 1.00000
  Y9 Y 0.72167 0.34142 0.23609 1.00000
  Y10 Y 0.04224 0.65858 0.23609 1.00000
  Te1 Te 0.20967 0.00000 0.58067 1.00000
  Te2 Te 0.70967 0.50000 0.58067 1.00000
  Te3 Te 0.79033 0.00000 0.41933 1.00000
  Te4 Te 0.29033 0.50000 0.41933 1.00000
  Rh1 Rh 0.13894 0.36258 0.00000 1.00000
  Rh2 Rh 0.86106 0.63742 1.00000 1.00000
  Rh3 Rh 0.36106 0.86258 1.00000 1.00000
  Rh4 Rh 0.63894 0.13742 0.00000 1.00000
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