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Th3TcAu2

Alexandria ALEX

Alex-ID: agm005758934 · Space group: C2/c (#15)

Basic Information

Formula
Th3TcAu2
Alex-ID
agm005758934
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.87
ų
Cell a
5.8993
Å
Cell b
7.3797
Å
Cell c
7.8154
Å
α angle
101.36
°
β angle
112.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TcAu2
Th
6.00 · 50.0%
Tc
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.4369
eV/atom
Corrected total energy
-83.6185
eV
Raw total energy
-83.6185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Th5(TcAu)2 Th3Au4 ThTc2

Computed at

2023-08-25 05:53:09.580309

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: agm005758934).

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 agm005758934
data_agm005758934
_cell_length_a     5.89932
_cell_length_b     7.37974
_cell_length_c     7.81544
_cell_angle_alpha  101.36269
_cell_angle_beta   112.17359
_cell_angle_gamma  90.00000
_cell_volume       307.87187
_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 0.36187 0.75000 0.00000 1.00000
  Th2 Th 0.63813 0.25000 1.00000 1.00000
  Th3 Th 0.73057 0.86063 0.67357 1.00000
  Th4 Th 0.05700 0.63937 0.32643 1.00000
  Th5 Th 0.94300 0.36063 0.67357 1.00000
  Th6 Th 0.26943 0.13937 0.32643 1.00000
  Tc1 Tc 0.13432 0.25000 1.00000 1.00000
  Tc2 Tc 0.86568 0.75000 0.00000 1.00000
  Au1 Au 0.44766 0.48954 0.67527 1.00000
  Au2 Au 0.22761 0.98954 0.67527 1.00000
  Au3 Au 0.77239 0.01046 0.32473 1.00000
  Au4 Au 0.55234 0.51046 0.32473 1.00000
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