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Th4TcAu

Alexandria ALEX

Alex-ID: agm005808400 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Th4TcAu
Alex-ID
agm005808400
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
327.40
ų
Cell a
6.1926
Å
Cell b
7.2712
Å
Cell c
7.2712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4TcAu
Th
8.00 · 66.7%
Tc
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-90.3892
eV
Raw total energy
-90.3892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.9864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Th5Tc2Au Th2Au Th

Computed at

2023-07-31 11:59:40.906462

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: agm005808400).

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 agm005808400
data_agm005808400
_cell_length_a     6.19260
_cell_length_b     7.27118
_cell_length_c     7.27118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.40278
_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 0.00000 0.17828 0.65190 1.00000
  Th2 Th 0.00000 0.82172 0.34810 1.00000
  Th3 Th 0.00000 0.34810 0.17828 1.00000
  Th4 Th 0.00000 0.65190 0.82172 1.00000
  Th5 Th 0.50000 0.82172 0.65190 1.00000
  Th6 Th 0.50000 0.17828 0.34810 1.00000
  Th7 Th 0.50000 0.65190 0.17828 1.00000
  Th8 Th 0.50000 0.34810 0.82172 1.00000
  Tc1 Tc 0.25000 0.50000 0.50000 1.00000
  Tc2 Tc 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.25000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.00000 0.00000 1.00000
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