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Tc2PtO8

Alexandria ALEX

Alex-ID: agm005994734 · Space group: C2/m (#12)

Basic Information

Formula
Tc2PtO8
Alex-ID
agm005994734
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.33
ų
Cell a
6.2589
Å
Cell b
5.9267
Å
Cell c
6.2589
Å
α angle
92.02
°
β angle
101.44
°
γ angle
87.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2PtO8
Tc
2.00 · 18.2%
Pt
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-1.4957
eV/atom
Corrected total energy
-82.9380
eV
Raw total energy
-77.3197
eV

Electronic Structure

Indirect band gap
1.6583
eV
Direct band gap
1.6660
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0664
μB

Additional Information

Prototype ID

AB2C8_309_spg12

Decomposition

Pt3O4 Tc2O7 Pt

Computed at

2023-09-28 19:13:34

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: agm005994734).

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 agm005994734
data_agm005994734
_cell_length_a     6.25893
_cell_length_b     5.92675
_cell_length_c     6.25893
_cell_angle_alpha  92.01526
_cell_angle_beta   101.43756
_cell_angle_gamma  87.98473
_cell_volume       227.33021
_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
  Tc1 Tc 0.21851 0.71691 0.78149 1.00000
  Tc2 Tc 0.78149 0.28309 0.21851 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.69650 0.15668 0.94623 1.00000
  O2 O 0.94623 0.84332 0.69650 1.00000
  O3 O 0.20754 0.42897 0.79246 1.00000
  O4 O 0.79246 0.57103 0.20754 1.00000
  O5 O 0.05377 0.15668 0.30350 1.00000
  O6 O 0.30350 0.84332 0.05377 1.00000
  O7 O 0.38884 0.77704 0.61116 1.00000
  O8 O 0.61116 0.22296 0.38884 1.00000
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