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Th6TlPt8

Alexandria ALEX

Alex-ID: agm072425674 · Space group: Immm (#71)

Basic Information

Formula
Th6TlPt8
Alex-ID
agm072425674
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.87
ų
Cell a
8.3082
Å
Cell b
8.3082
Å
Cell c
8.3082
Å
α angle
131.88
°
β angle
121.99
°
γ angle
78.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TlPt8
Th
6.00 · 40.0%
Tl
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.0375
eV/atom
Corrected total energy
-111.1673
eV
Raw total energy
-111.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_276_spg12

Decomposition

Th3Pt5 Th2TlPt2 ThPt

Computed at

2024-10-07 04:24:40.900204

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: agm072425674).

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 agm072425674
data_agm072425674
_cell_length_a     8.30816
_cell_length_b     8.30816
_cell_length_c     8.30816
_cell_angle_alpha  131.88173
_cell_angle_beta   121.98532
_cell_angle_gamma  78.62105
_cell_volume       350.87339
_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 0.54108 0.82288 0.71820 1.00000
  Th2 Th 0.23442 0.50000 0.73442 1.00000
  Th3 Th 0.10468 0.82288 0.28180 1.00000
  Th4 Th 0.45892 0.17712 0.28180 1.00000
  Th5 Th 0.76558 0.50000 0.26558 1.00000
  Th6 Th 0.89532 0.17712 0.71820 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83170 0.53671 0.70501 1.00000
  Pt2 Pt 0.16830 0.46329 0.29499 1.00000
  Pt3 Pt 0.50000 0.80009 0.30009 1.00000
  Pt4 Pt 0.66612 0.66612 0.00000 1.00000
  Pt5 Pt 0.83170 0.12669 0.29499 1.00000
  Pt6 Pt 0.50000 0.19991 0.69991 1.00000
  Pt7 Pt 0.33388 0.33388 0.00000 1.00000
  Pt8 Pt 0.16830 0.87331 0.70501 1.00000
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