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Th4TlTc

Alexandria ALEX

Alex-ID: agm005809608 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Th4TlTc
Alex-ID
agm005809608
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
694.46
ų
Cell a
9.9400
Å
Cell b
9.9400
Å
Cell c
9.9400
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4TlTc
Th
16.00 · 66.7%
Tl
4.00 · 16.7%
Tc
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-173.1449
eV
Raw total energy
-173.1449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.6694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Th6Tl2Tc ThTl Th7Tc3

Computed at

2023-07-31 12:59:48.700773

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: agm005809608).

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 agm005809608
data_agm005809608
_cell_length_a     9.94000
_cell_length_b     9.94000
_cell_length_c     9.94000
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       694.45523
_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 0.40392 0.40392 0.40392 1.00000
  Th2 Th 0.78823 0.40392 0.40392 1.00000
  Th3 Th 0.40392 0.78823 0.40392 1.00000
  Th4 Th 0.40392 0.40392 0.78823 1.00000
  Th5 Th 0.55768 0.55768 0.94232 1.00000
  Th6 Th 0.94232 0.94232 0.55768 1.00000
  Th7 Th 0.55768 0.94232 0.55768 1.00000
  Th8 Th 0.94232 0.55768 0.94232 1.00000
  Th9 Th 0.94232 0.55768 0.55768 1.00000
  Th10 Th 0.55768 0.94232 0.94232 1.00000
  Th11 Th 0.18867 0.18867 0.81133 1.00000
  Th12 Th 0.81133 0.81133 0.18867 1.00000
  Th13 Th 0.18867 0.81133 0.18867 1.00000
  Th14 Th 0.81133 0.18867 0.81133 1.00000
  Th15 Th 0.81133 0.18867 0.18867 1.00000
  Th16 Th 0.18867 0.81133 0.81133 1.00000
  Tl1 Tl 0.16757 0.16757 0.16757 1.00000
  Tl2 Tl 0.49729 0.16757 0.16757 1.00000
  Tl3 Tl 0.16757 0.49729 0.16757 1.00000
  Tl4 Tl 0.16757 0.16757 0.49729 1.00000
  Tc1 Tc 0.61274 0.61274 0.61274 1.00000
  Tc2 Tc 0.16177 0.61274 0.61274 1.00000
  Tc3 Tc 0.61274 0.16177 0.61274 1.00000
  Tc4 Tc 0.61274 0.61274 0.16177 1.00000
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