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Ti6GeC

Alexandria ALEX

Alex-ID: agm003762065 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti6GeC
Alex-ID
agm003762065
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
133.56
ų
Cell a
5.4063
Å
Cell b
5.4189
Å
Cell c
6.0973
Å
α angle
63.78
°
β angle
64.09
°
γ angle
60.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6GeC
Ti
6.00 · 75.0%
Ge
1.00 · 12.5%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3145
eV/atom
Formation energy
-0.1690
eV/atom
Corrected total energy
-62.5630
eV
Raw total energy
-62.5630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1437
eV
DOS at Fermi level
6.9947
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

Ti3GeC Ti

Computed at

2022-04-19 22:47:10.190246

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: agm003762065).

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 agm003762065
data_agm003762065
_cell_length_a     5.40628
_cell_length_b     5.41888
_cell_length_c     6.09733
_cell_angle_alpha  63.77813
_cell_angle_beta   64.09376
_cell_angle_gamma  60.23160
_cell_volume       133.56158
_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 0.03358 0.41002 0.77474 1.00000
  Ti2 Ti 0.78214 0.03060 0.77391 1.00000
  Ti3 Ti 0.59056 0.21921 0.22357 1.00000
  Ti4 Ti 0.21786 0.96940 0.22609 1.00000
  Ti5 Ti 0.96642 0.58998 0.22526 1.00000
  Ti6 Ti 0.40944 0.78079 0.77643 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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