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Th4Tc2Pt

Alexandria ALEX

Alex-ID: agm005994169 · Space group: I-42d (#122)

Basic Information

Formula
Th4Tc2Pt
Alex-ID
agm005994169
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
353.74
ų
Cell a
7.7044
Å
Cell b
7.7265
Å
Cell c
7.7206
Å
α angle
108.74
°
β angle
108.63
°
γ angle
111.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Tc2Pt
Th
8.00 · 57.1%
Tc
4.00 · 28.6%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-118.6544
eV
Raw total energy
-118.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
9.3198
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Th4TcPt3 ThTc2 Th7Tc3

Computed at

2023-10-16 13:44:20

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: agm005994169).

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 agm005994169
data_agm005994169
_cell_length_a     7.70442
_cell_length_b     7.72648
_cell_length_c     7.72057
_cell_angle_alpha  108.74359
_cell_angle_beta   108.62563
_cell_angle_gamma  111.02334
_cell_volume       353.73656
_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 0.13493 0.76576 0.75007 1.00000
  Th2 Th 0.73615 0.48646 0.87035 1.00000
  Th3 Th 0.01224 0.38632 0.25225 1.00000
  Th4 Th 0.61574 0.86613 0.62949 1.00000
  Th5 Th 0.23723 0.98477 0.37117 1.00000
  Th6 Th 0.61610 0.86355 0.12867 1.00000
  Th7 Th 0.13493 0.26576 0.75002 1.00000
  Th8 Th 0.51004 0.38406 0.24783 1.00000
  Tc1 Tc 0.23629 0.62417 0.11057 1.00000
  Tc2 Tc 0.51735 0.12519 0.89232 1.00000
  Tc3 Tc 0.87573 0.76372 0.38958 1.00000
  Tc4 Tc 0.37507 0.48296 0.60779 1.00000
  Pt1 Pt 0.74812 0.24953 0.49792 1.00000
  Pt2 Pt 0.00007 0.00162 0.00198 1.00000
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