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Y2TlRh

Alexandria ALEX

Alex-ID: agm069924936 · Space group: Pnma (#62)

Basic Information

Formula
Y2TlRh
Alex-ID
agm069924936
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
408.58
ų
Cell a
7.4329
Å
Cell b
7.4566
Å
Cell c
7.3718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TlRh
Y
8.00 · 50.0%
Tl
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-100.0016
eV
Raw total energy
-100.0016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.1932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

Y2TlRh

Computed at

2024-12-24 01:04:11

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: agm069924936).

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 agm069924936
data_agm069924936
_cell_length_a     7.43289
_cell_length_b     7.45664
_cell_length_c     7.37178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.57644
_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 0.67828 0.67659 0.00486 1.00000
  Y2 Y 0.82172 0.17659 0.49514 1.00000
  Y3 Y 0.32172 0.32341 0.50486 1.00000
  Y4 Y 0.17828 0.82341 0.99514 1.00000
  Y5 Y 0.32172 0.32341 0.99514 1.00000
  Y6 Y 0.17828 0.82341 0.50486 1.00000
  Y7 Y 0.67828 0.67659 0.49514 1.00000
  Y8 Y 0.82172 0.17659 0.00486 1.00000
  Tl1 Tl 0.00605 0.49837 0.25000 1.00000
  Tl2 Tl 0.49395 0.99837 0.25000 1.00000
  Tl3 Tl 0.99395 0.50163 0.75000 1.00000
  Tl4 Tl 0.50605 0.00163 0.75000 1.00000
  Rh1 Rh 0.61261 0.38465 0.25000 1.00000
  Rh2 Rh 0.88739 0.88465 0.25000 1.00000
  Rh3 Rh 0.38739 0.61535 0.75000 1.00000
  Rh4 Rh 0.11261 0.11535 0.75000 1.00000
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