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Y2TlRh3

Alexandria ALEX

Alex-ID: agm033420409 · Space group: P-3m1 (#164)

Basic Information

Formula
Y2TlRh3
Alex-ID
agm033420409
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
232.03
ų
Cell a
4.7793
Å
Cell b
4.7793
Å
Cell c
11.7297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TlRh3
Y
4.00 · 33.3%
Tl
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.6302
eV/atom
Corrected total energy
-82.2560
eV
Raw total energy
-82.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

YTlRh YRh2

Computed at

2025-04-14 14:21:56

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: agm033420409).

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 agm033420409
data_agm033420409
_cell_length_a     4.77926
_cell_length_b     4.77926
_cell_length_c     11.72973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.02790
_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 0.33333 0.66667 0.67791 1.00000
  Y3 Y 0.66667 0.33333 0.32209 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.16581 1.00000
  Tl2 Tl 0.66667 0.33333 0.83419 1.00000
  Rh1 Rh 0.33333 0.66667 0.92139 1.00000
  Rh2 Rh 0.66667 0.33333 0.58246 1.00000
  Rh3 Rh 0.00000 0.00000 0.25116 1.00000
  Rh4 Rh 0.00000 0.00000 0.74884 1.00000
  Rh5 Rh 0.33333 0.66667 0.41754 1.00000
  Rh6 Rh 0.66667 0.33333 0.07861 1.00000
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