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Th6Te3RuPt2

Alexandria ALEX

Alex-ID: agm044293102 · Space group: C2/m (#12)

Basic Information

Formula
Th6Te3RuPt2
Alex-ID
agm044293102
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.44
ų
Cell a
7.3066
Å
Cell b
7.3066
Å
Cell c
8.0620
Å
α angle
81.30
°
β angle
98.70
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Te3RuPt2
Th
6.00 · 50.0%
Te
3.00 · 25.0%
Ru
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0840
eV/atom
Corrected total energy
-88.4187
eV
Raw total energy
-88.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
8.5491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Th6Te3RuPt2

Computed at

2024-12-23 12:05:25

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: agm044293102).

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 agm044293102
data_agm044293102
_cell_length_a     7.30658
_cell_length_b     7.30658
_cell_length_c     8.06204
_cell_angle_alpha  81.30167
_cell_angle_beta   98.69833
_cell_angle_gamma  60.04003
_cell_volume       355.44488
_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 0.39197 0.93148 0.70592 1.00000
  Th2 Th 0.25415 0.74585 0.29301 1.00000
  Th3 Th 0.60803 0.06852 0.29408 1.00000
  Th4 Th 0.06852 0.60803 0.70592 1.00000
  Th5 Th 0.74585 0.25415 0.70699 1.00000
  Th6 Th 0.93148 0.39197 0.29408 1.00000
  Te1 Te 0.16872 0.16872 0.00000 1.00000
  Te2 Te 0.83128 0.83128 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33365 0.33365 0.50000 1.00000
  Pt2 Pt 0.66635 0.66635 0.50000 1.00000
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