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Th3TcGe3

Alexandria ALEX

Alex-ID: agm005927273 · Space group: C2/m (#12)

Basic Information

Formula
Th3TcGe3
Alex-ID
agm005927273
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.77
ų
Cell a
5.9666
Å
Cell b
5.9666
Å
Cell c
14.7331
Å
α angle
69.90
°
β angle
69.90
°
γ angle
42.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TcGe3
Th
6.00 · 42.9%
Tc
2.00 · 14.3%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.6340
eV/atom
Corrected total energy
-101.8459
eV
Raw total energy
-101.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
14.8525
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

ThTcGe ThGe

Computed at

2023-08-09 10:42:21.252892

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: agm005927273).

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 agm005927273
data_agm005927273
_cell_length_a     5.96657
_cell_length_b     5.96657
_cell_length_c     14.73311
_cell_angle_alpha  69.89931
_cell_angle_beta   69.89931
_cell_angle_gamma  42.89501
_cell_volume       331.77488
_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 0.52638 0.52638 0.61947 1.00000
  Th2 Th 0.47362 0.47362 0.38053 1.00000
  Th3 Th 0.25522 0.25522 0.22961 1.00000
  Th4 Th 0.74478 0.74478 0.77039 1.00000
  Th5 Th 0.40094 0.40094 0.92069 1.00000
  Th6 Th 0.59906 0.59906 0.07931 1.00000
  Tc1 Tc 0.76164 0.76164 0.41513 1.00000
  Tc2 Tc 0.23836 0.23836 0.58487 1.00000
  Ge1 Ge 0.86036 0.86036 0.54827 1.00000
  Ge2 Ge 0.13964 0.13964 0.45173 1.00000
  Ge3 Ge 0.12330 0.12330 0.92516 1.00000
  Ge4 Ge 0.87670 0.87670 0.07484 1.00000
  Ge5 Ge 0.95722 0.95722 0.24221 1.00000
  Ge6 Ge 0.04278 0.04278 0.75779 1.00000
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