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Th2Cu5Pt12

Alexandria ALEX

Alex-ID: agm005676523 · Space group: R-3m (#166)

Basic Information

Formula
Th2Cu5Pt12
Alex-ID
agm005676523
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
317.75
ų
Cell a
6.8746
Å
Cell b
6.8746
Å
Cell c
6.8746
Å
α angle
82.77
°
β angle
82.77
°
γ angle
82.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cu5Pt12
Th
2.00 · 10.5%
Cu
5.00 · 26.3%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-117.6316
eV
Raw total energy
-117.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

ThPt5 CuPt ThPt3

Computed at

2023-06-23 05:03:00.970071

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: agm005676523).

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 agm005676523
data_agm005676523
_cell_length_a     6.87463
_cell_length_b     6.87463
_cell_length_c     6.87463
_cell_angle_alpha  82.77024
_cell_angle_beta   82.77026
_cell_angle_gamma  82.77024
_cell_volume       317.74868
_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
  Th1 Th 0.66103 0.66103 0.66103 1.00000
  Th2 Th 0.33897 0.33897 0.33897 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.90657 0.90657 0.90657 1.00000
  Cu5 Cu 0.09343 0.09343 0.09343 1.00000
  Pt1 Pt 0.30280 0.69720 0.00000 1.00000
  Pt2 Pt 0.69720 1.00000 0.30280 1.00000
  Pt3 Pt 1.00000 0.30280 0.69720 1.00000
  Pt4 Pt 0.69720 0.30280 1.00000 1.00000
  Pt5 Pt 0.30280 0.00000 0.69720 1.00000
  Pt6 Pt 0.00000 0.69720 0.30280 1.00000
  Pt7 Pt 0.34075 0.34075 0.85870 1.00000
  Pt8 Pt 0.34075 0.85870 0.34075 1.00000
  Pt9 Pt 0.85870 0.34075 0.34075 1.00000
  Pt10 Pt 0.65925 0.14130 0.65925 1.00000
  Pt11 Pt 0.65925 0.65925 0.14130 1.00000
  Pt12 Pt 0.14130 0.65925 0.65925 1.00000
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