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Th5Ge

Alexandria ALEX

Alex-ID: agm001192544 · Space group: Cmmm (#65)

Basic Information

Formula
Th5Ge
Alex-ID
agm001192544
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.68
ų
Cell a
4.8067
Å
Cell b
4.8652
Å
Cell c
7.9776
Å
α angle
107.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Ge
Ge
1.00 · 16.7%
Th
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-42.3107
eV
Raw total energy
-42.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
8.4950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Th2Ge Th

Computed at

2021-05-15 20:52:17

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: agm001192544).

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 agm001192544
data_agm001192544
_cell_length_a     4.80674
_cell_length_b     4.86516
_cell_length_c     7.97760
_cell_angle_alpha  107.75375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.67596
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.83927 0.67854 1.00000
  Th2 Th 0.00000 0.65917 0.31835 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.34083 0.68165 1.00000
  Th5 Th 0.50000 0.16073 0.32146 1.00000
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