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Th(TcGe)2

Alexandria ALEX

Alex-ID: agm005909352 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Th(TcGe)2
Alex-ID
agm005909352
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
190.39
ų
Cell a
4.2127
Å
Cell b
4.2202
Å
Cell c
11.1163
Å
α angle
100.94
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(TcGe)2
Th
2.00 · 20.0%
Tc
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.4691
eV/atom
Corrected total energy
-79.4695
eV
Raw total energy
-79.4695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
5.5407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_186_spg74

Decomposition

Th(Tc2Ge)2 ThTcGe Th2Tc3Ge5

Computed at

2023-08-03 18:13:14.573233

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: agm005909352).

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 agm005909352
data_agm005909352
_cell_length_a     4.21265
_cell_length_b     4.22024
_cell_length_c     11.11629
_cell_angle_alpha  100.94246
_cell_angle_beta   100.92249
_cell_angle_gamma  90.00000
_cell_volume       190.38890
_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 0.84134 0.59134 0.68268 1.00000
  Th2 Th 0.15866 0.40866 0.31732 1.00000
  Tc1 Tc 0.53906 0.28906 0.07812 1.00000
  Tc2 Tc 0.96432 0.21432 0.92864 1.00000
  Tc3 Tc 0.46094 0.71094 0.92188 1.00000
  Tc4 Tc 0.03568 0.78568 0.07136 1.00000
  Ge1 Ge 0.72015 0.97015 0.44029 1.00000
  Ge2 Ge 0.27985 0.02985 0.55971 1.00000
  Ge3 Ge 0.39729 0.14729 0.79458 1.00000
  Ge4 Ge 0.60271 0.85271 0.20542 1.00000
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