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TlPt3O4

Alexandria ALEX

Alex-ID: agm003220191 · Space group: Fm-3m (#225)

Basic Information

Formula
TlPt3O4
Alex-ID
agm003220191
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
235.63
ų
Cell a
6.9329
Å
Cell b
6.9329
Å
Cell c
6.9329
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPt3O4
Tl
2.00 · 12.5%
Pt
6.00 · 37.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.8707
eV/atom
Corrected total energy
-94.8570
eV
Raw total energy
-89.2387
eV

Electronic Structure

Indirect band gap
1.4083
eV
Direct band gap
1.5618
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_154_spg225

Decomposition

Pt3O4 Tl2Pt2O7 Pt

Computed at

2021-12-06 14:47:02.681269

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: agm003220191).

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 agm003220191
data_agm003220191
_cell_length_a     6.93288
_cell_length_b     6.93288
_cell_length_c     6.93288
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       235.62786
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
  O1 O 0.14282 0.14282 0.14282 1.00000
  O2 O 0.85718 0.85718 0.85718 1.00000
  O3 O 0.14282 0.14282 0.57155 1.00000
  O4 O 0.14282 0.57155 0.14282 1.00000
  O5 O 0.85718 0.85718 0.42845 1.00000
  O6 O 0.85718 0.42845 0.85718 1.00000
  O7 O 0.57155 0.14282 0.14282 1.00000
  O8 O 0.42845 0.85718 0.85718 1.00000
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