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TlPt3

Alexandria ALEX

Alex-ID: agm005495852 · Space group: Pmmn (#59)

Basic Information

Formula
TlPt3
Alex-ID
agm005495852
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
138.66
ų
Cell a
4.7356
Å
Cell b
4.9699
Å
Cell c
5.8914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPt3
Tl
2.00 · 25.0%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.0633
eV/atom
Corrected total energy
-40.7539
eV
Raw total energy
-40.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1338_spg59

Decomposition

Tl2Pt3 Pt

Computed at

2023-03-19 03:19:47.248635

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: agm005495852).

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 agm005495852
data_agm005495852
_cell_length_a     4.73556
_cell_length_b     4.96994
_cell_length_c     5.89138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.65621
_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
  Tl1 Tl 0.00000 0.67105 0.00000 1.00000
  Tl2 Tl 0.50000 0.32895 0.50000 1.00000
  Pt1 Pt 0.50000 0.29700 0.00000 1.00000
  Pt2 Pt 0.00000 0.70300 0.50000 1.00000
  Pt3 Pt 0.00000 0.17655 0.24648 1.00000
  Pt4 Pt 0.00000 0.17655 0.75352 1.00000
  Pt5 Pt 0.50000 0.82345 0.74648 1.00000
  Pt6 Pt 0.50000 0.82345 0.25352 1.00000
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