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Y6Te3AsRh2

Alexandria ALEX

Alex-ID: agm004628992 · Space group: C2/m (#12)

Basic Information

Formula
Y6Te3AsRh2
Alex-ID
agm004628992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.98
ų
Cell a
7.2387
Å
Cell b
7.2387
Å
Cell c
7.5691
Å
α angle
99.27
°
β angle
99.27
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Te3AsRh2
Y
6.00 · 50.0%
Te
3.00 · 25.0%
As
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-1.1645
eV/atom
Corrected total energy
-81.5295
eV
Raw total energy
-81.5295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Y5Te4Rh Y2TeAs YRh

Computed at

2022-07-01 15:37:04.740722

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: agm004628992).

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 agm004628992
data_agm004628992
_cell_length_a     7.23866
_cell_length_b     7.23866
_cell_length_c     7.56912
_cell_angle_alpha  99.27302
_cell_angle_beta   99.27302
_cell_angle_gamma  120.04434
_cell_volume       324.97598
_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 0.93036 0.58795 0.78746 1.00000
  Y2 Y 0.72941 0.72941 0.21156 1.00000
  Y3 Y 0.06964 0.41205 0.21254 1.00000
  Y4 Y 0.58795 0.93036 0.78746 1.00000
  Y5 Y 0.27059 0.27059 0.78844 1.00000
  Y6 Y 0.41205 0.06964 0.21254 1.00000
  Te1 Te 0.16357 0.83643 0.50000 1.00000
  Te2 Te 0.83643 0.16357 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33301 0.66699 0.00000 1.00000
  Rh2 Rh 0.66699 0.33301 0.00000 1.00000
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