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Th(Ta2Ge)2

Alexandria ALEX

Alex-ID: agm003461282 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th(Ta2Ge)2
Alex-ID
agm003461282
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.32
ų
Cell a
3.6814
Å
Cell b
4.4781
Å
Cell c
8.6838
Å
α angle
104.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Ta2Ge)2
Th
1.00 · 14.3%
Ta
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.3353
eV/atom
Corrected total energy
-66.4146
eV
Raw total energy
-66.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
4.7906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Ta3Ge Ta ThGe

Computed at

2022-02-17 15:12:22.950160

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: agm003461282).

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 agm003461282
data_agm003461282
_cell_length_a     3.68140
_cell_length_b     4.47813
_cell_length_c     8.68377
_cell_angle_alpha  104.94221
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.31827
_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
  Ta1 Ta 0.50000 0.82383 0.64765 1.00000
  Ta2 Ta 0.00000 0.68798 0.37596 1.00000
  Ta3 Ta 0.50000 0.17617 0.35235 1.00000
  Ta4 Ta 0.00000 0.31202 0.62404 1.00000
  Ge1 Ge 0.50000 0.57555 0.15110 1.00000
  Ge2 Ge 0.50000 0.42445 0.84890 1.00000
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