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Th(Tc2Ge3)2

Alexandria ALEX

Alex-ID: agm003661290 · Space group: I-42m (#121)

Basic Information

Formula
Th(Tc2Ge3)2
Alex-ID
agm003661290
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
204.17
ų
Cell a
6.6026
Å
Cell b
6.6026
Å
Cell c
6.6026
Å
α angle
90.36
°
β angle
119.79
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Tc2Ge3)2
Th
1.00 · 9.1%
Tc
4.00 · 36.4%
Ge
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-79.0301
eV
Raw total energy
-79.0301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

TcGe2 TcGe Th2Tc3Ge5

Computed at

2022-04-08 11:17:38.783541

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: agm003661290).

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 agm003661290
data_agm003661290
_cell_length_a     6.60261
_cell_length_b     6.60261
_cell_length_c     6.60261
_cell_angle_alpha  90.36406
_cell_angle_beta   119.79003
_cell_angle_gamma  119.79003
_cell_volume       204.17273
_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 0.00000 0.00000 1.00000
  Tc1 Tc 1.00000 0.24728 0.57752 1.00000
  Tc2 Tc 0.66976 0.42248 0.42248 1.00000
  Tc3 Tc 1.00000 0.57752 0.24728 1.00000
  Tc4 Tc 0.33024 0.75272 0.75272 1.00000
  Ge1 Ge 1.00000 0.88590 0.51224 1.00000
  Ge2 Ge 1.00000 0.51224 0.88590 1.00000
  Ge3 Ge 0.62634 0.11410 0.11410 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.37366 0.48776 0.48776 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
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