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TlRePt2

Alexandria ALEX

Alex-ID: agm002880100 · Space group: I-42d (#122)

Basic Information

Formula
TlRePt2
Alex-ID
agm002880100
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
210.56
ų
Cell a
6.0900
Å
Cell b
6.0900
Å
Cell c
7.1258
Å
α angle
64.70
°
β angle
64.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRePt2
Re
2.00 · 25.0%
Tl
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9653
eV/atom
Formation energy
0.8262
eV/atom
Corrected total energy
-47.3711
eV
Raw total energy
-47.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

RePt3 Re3Pt TlPt

Computed at

2016-12-26 13:52:43

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: agm002880100).

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 agm002880100
data_agm002880100
_cell_length_a     6.08996
_cell_length_b     6.08996
_cell_length_c     7.12582
_cell_angle_alpha  64.70263
_cell_angle_beta   64.70263
_cell_angle_gamma  90.00000
_cell_volume       210.56293
_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
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.57633 0.12500 0.25000 1.00000
  Pt2 Pt 0.17367 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.42367 0.75000 1.00000
  Pt4 Pt 0.87500 0.82633 0.75000 1.00000
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