Navigation

HEAS Data Platform · Materials Science Database

Ti5ZnTc6

Alexandria ALEX

Alex-ID: agm006136272 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5ZnTc6
Alex-ID
agm006136272
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.47
ų
Cell a
4.3710
Å
Cell b
6.2395
Å
Cell c
6.9014
Å
α angle
90.00
°
β angle
108.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5ZnTc6
Zn
1.00 · 8.3%
Tc
6.00 · 50.0%
Ti
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-107.0302
eV
Raw total energy
-107.0302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.1037
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti6ZnTc5 Ti3Tc5 Zn7Tc

Computed at

2023-09-10 16:28:27.938609

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: agm006136272).

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 agm006136272
data_agm006136272
_cell_length_a     4.37103
_cell_length_b     6.23948
_cell_length_c     6.90137
_cell_angle_alpha  90.00001
_cell_angle_beta   108.52743
_cell_angle_gamma  90.00002
_cell_volume       178.46581
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.83362 0.74842 0.66549 1.00000
  Tc2 Tc 0.83362 0.25158 0.66549 1.00000
  Tc3 Tc 0.50000 0.25662 0.00000 1.00000
  Tc4 Tc 0.50000 0.74338 1.00000 1.00000
  Tc5 Tc 0.16638 0.74842 0.33451 1.00000
  Tc6 Tc 0.16638 0.25158 0.33451 1.00000
  Ti1 Ti 0.66528 0.50000 0.33156 1.00000
  Ti2 Ti 0.33724 1.00000 0.67266 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.66276 0.00000 0.32734 1.00000
  Ti5 Ti 0.33472 0.50000 0.66844 1.00000
Get direct link