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Th6NbGe8

Alexandria ALEX

Alex-ID: agm072948447 · Space group: R-3 (#148)

Basic Information

Formula
Th6NbGe8
Alex-ID
agm072948447
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
394.44
ų
Cell a
7.8436
Å
Cell b
7.8436
Å
Cell c
7.8436
Å
α angle
67.30
°
β angle
67.30
°
γ angle
67.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6NbGe8
Th
6.00 · 40.0%
Nb
1.00 · 6.7%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-0.5165
eV/atom
Corrected total energy
-99.2909
eV
Raw total energy
-99.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Th3NbGe5 ThGe

Computed at

2024-10-06 08:16:41.020384

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: agm072948447).

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 agm072948447
data_agm072948447
_cell_length_a     7.84360
_cell_length_b     7.84360
_cell_length_c     7.84360
_cell_angle_alpha  67.29867
_cell_angle_beta   67.29867
_cell_angle_gamma  67.29867
_cell_volume       394.43967
_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 0.95285 0.51344 0.28299 1.00000
  Th2 Th 0.51344 0.28299 0.95285 1.00000
  Th3 Th 0.28299 0.95285 0.51344 1.00000
  Th4 Th 0.04715 0.48656 0.71701 1.00000
  Th5 Th 0.48656 0.71701 0.04715 1.00000
  Th6 Th 0.71701 0.04715 0.48656 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.64864 0.64864 0.64864 1.00000
  Ge2 Ge 0.35136 0.35136 0.35136 1.00000
  Ge3 Ge 0.19375 0.66833 0.89270 1.00000
  Ge4 Ge 0.66833 0.89270 0.19375 1.00000
  Ge5 Ge 0.89270 0.19375 0.66833 1.00000
  Ge6 Ge 0.80625 0.33167 0.10730 1.00000
  Ge7 Ge 0.33167 0.10730 0.80625 1.00000
  Ge8 Ge 0.10730 0.80625 0.33167 1.00000
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