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Ti8Zn6C

Alexandria ALEX

Alex-ID: agm072907689 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti8Zn6C
Alex-ID
agm072907689
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
232.54
ų
Cell a
6.4227
Å
Cell b
6.4227
Å
Cell c
6.4227
Å
α angle
71.90
°
β angle
71.90
°
γ angle
71.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Zn6C
Ti
8.00 · 53.3%
Zn
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-83.4473
eV
Raw total energy
-83.4473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.8034
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ti3Zn2 Ti3ZnC Ti3Zn3C

Computed at

2024-10-05 14:02:27.421699

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: agm072907689).

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 agm072907689
data_agm072907689
_cell_length_a     6.42265
_cell_length_b     6.42265
_cell_length_c     6.42265
_cell_angle_alpha  71.89755
_cell_angle_beta   71.89755
_cell_angle_gamma  71.89755
_cell_volume       232.53605
_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 0.25669 0.25669 0.25669 1.00000
  Ti2 Ti 0.74331 0.74331 0.74331 1.00000
  Ti3 Ti 0.89239 0.05651 0.32421 1.00000
  Ti4 Ti 0.32421 0.89239 0.05651 1.00000
  Ti5 Ti 0.05651 0.32421 0.89239 1.00000
  Ti6 Ti 0.10761 0.94349 0.67579 1.00000
  Ti7 Ti 0.67579 0.10761 0.94349 1.00000
  Ti8 Ti 0.94349 0.67579 0.10761 1.00000
  Zn1 Zn 0.17318 0.60645 0.46043 1.00000
  Zn2 Zn 0.46043 0.17318 0.60645 1.00000
  Zn3 Zn 0.60645 0.46043 0.17318 1.00000
  Zn4 Zn 0.82682 0.39355 0.53957 1.00000
  Zn5 Zn 0.53957 0.82682 0.39355 1.00000
  Zn6 Zn 0.39355 0.53957 0.82682 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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