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TiTcGe

Alexandria ALEX

Alex-ID: agm005658288 · Space group: P-62m (#189)

Basic Information

Formula
TiTcGe
Alex-ID
agm005658288
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
273.29
ų
Cell a
6.9337
Å
Cell b
6.5652
Å
Cell c
7.6706
Å
α angle
115.34
°
β angle
116.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTcGe
Ti
6.00 · 33.3%
Tc
6.00 · 33.3%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.6158
eV/atom
Corrected total energy
-148.3548
eV
Raw total energy
-148.3548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8721_spg189

Decomposition

TiTcGe

Computed at

2023-06-18 13:15:37.120813

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: agm005658288).

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 agm005658288
data_agm005658288
_cell_length_a     6.93368
_cell_length_b     6.56519
_cell_length_c     7.67056
_cell_angle_alpha  115.33737
_cell_angle_beta   116.86997
_cell_angle_gamma  90.00000
_cell_volume       273.28893
_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 0.75335 0.04925 0.59850 1.00000
  Ti2 Ti 0.15485 0.95075 0.40150 1.00000
  Ti3 Ti 0.35185 0.75002 0.00004 1.00000
  Ti4 Ti 0.35181 0.24998 0.99996 1.00000
  Ti5 Ti 0.15472 0.45069 0.40138 1.00000
  Ti6 Ti 0.75334 0.54931 0.59862 1.00000
  Tc1 Tc 0.01820 0.00000 0.00000 1.00000
  Tc2 Tc 0.01820 0.50000 0.00000 1.00000
  Tc3 Tc 0.48839 0.36759 0.73514 1.00000
  Tc4 Tc 0.75326 0.63241 0.26486 1.00000
  Tc5 Tc 0.75326 0.13246 0.26486 1.00000
  Tc6 Tc 0.48839 0.86754 0.73514 1.00000
  Ge1 Ge 0.75328 0.24997 0.99995 1.00000
  Ge2 Ge 0.75333 0.75003 0.00005 1.00000
  Ge3 Ge 0.42002 0.16671 0.33335 1.00000
  Ge4 Ge 0.08666 0.83329 0.66665 1.00000
  Ge5 Ge 0.08666 0.33335 0.66665 1.00000
  Ge6 Ge 0.42002 0.66665 0.33335 1.00000
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