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Ti6TcGe8

Alexandria ALEX

Alex-ID: agm072141679 · Space group: R-3 (#148)

Basic Information

Formula
Ti6TcGe8
Alex-ID
agm072141679
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
246.81
ų
Cell a
6.6977
Å
Cell b
6.6977
Å
Cell c
6.6977
Å
α angle
67.59
°
β angle
67.59
°
γ angle
67.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6TcGe8
Ti
6.00 · 40.0%
Tc
1.00 · 6.7%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.4780
eV/atom
Corrected total energy
-101.8440
eV
Raw total energy
-101.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6690
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ti5Ge4 TiTcGe TiGe2

Computed at

2024-10-08 09:27:35.847211

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: agm072141679).

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 agm072141679
data_agm072141679
_cell_length_a     6.69766
_cell_length_b     6.69766
_cell_length_c     6.69766
_cell_angle_alpha  67.59048
_cell_angle_beta   67.59048
_cell_angle_gamma  67.59048
_cell_volume       246.80934
_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
  Ti1 Ti 0.84850 0.58362 0.35001 1.00000
  Ti2 Ti 0.58362 0.35001 0.84850 1.00000
  Ti3 Ti 0.35001 0.84850 0.58362 1.00000
  Ti4 Ti 0.15150 0.41638 0.64999 1.00000
  Ti5 Ti 0.41638 0.64999 0.15150 1.00000
  Ti6 Ti 0.64999 0.15150 0.41638 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.71138 0.71138 0.71138 1.00000
  Ge2 Ge 0.28862 0.28862 0.28862 1.00000
  Ge3 Ge 0.14616 0.60550 0.94186 1.00000
  Ge4 Ge 0.60550 0.94186 0.14616 1.00000
  Ge5 Ge 0.94186 0.14616 0.60550 1.00000
  Ge6 Ge 0.85384 0.39450 0.05814 1.00000
  Ge7 Ge 0.39450 0.05814 0.85384 1.00000
  Ge8 Ge 0.05814 0.85384 0.39450 1.00000
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