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Y5Te4Rh

Alexandria ALEX

Alex-ID: agm059654201 · Space group: C2/m (#12)

Basic Information

Formula
Y5Te4Rh
Alex-ID
agm059654201
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.65
ų
Cell a
7.6364
Å
Cell b
7.6364
Å
Cell c
10.8278
Å
α angle
60.80
°
β angle
119.20
°
γ angle
147.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Te4Rh
Y
5.00 · 50.0%
Te
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2459
eV/atom
Corrected total energy
-64.6924
eV
Raw total energy
-64.6924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
6.0134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Y5Te4Rh

Computed at

2024-12-06 10:56:08

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: agm059654201).

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 agm059654201
data_agm059654201
_cell_length_a     7.63640
_cell_length_b     7.63640
_cell_length_c     10.82778
_cell_angle_alpha  60.79887
_cell_angle_beta   119.20113
_cell_angle_gamma  147.95568
_cell_volume       288.64710
_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 0.18374 0.81626 0.76622 1.00000
  Y2 Y 0.81626 0.18374 0.23378 1.00000
  Y3 Y 0.42025 0.57975 0.58538 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.57975 0.42025 0.41462 1.00000
  Te1 Te 0.61154 0.38846 0.91705 1.00000
  Te2 Te 0.19078 0.80922 0.30585 1.00000
  Te3 Te 0.80922 0.19078 0.69415 1.00000
  Te4 Te 0.38846 0.61154 0.08295 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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