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Ti6NbZn5

Alexandria ALEX

Alex-ID: agm063156166 · Space group: Immm (#71)

Basic Information

Formula
Ti6NbZn5
Alex-ID
agm063156166
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.52
ų
Cell a
7.7793
Å
Cell b
7.7793
Å
Cell c
7.7793
Å
α angle
146.35
°
β angle
132.20
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NbZn5
Ti
6.00 · 50.0%
Nb
1.00 · 8.3%
Zn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.1559
eV/atom
Corrected total energy
-65.7011
eV
Raw total energy
-65.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1172
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

Ti3Zn2 Ti2Nb2Zn TiZn

Computed at

2025-01-25 08:23:07

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: agm063156166).

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 agm063156166
data_agm063156166
_cell_length_a     7.77932
_cell_length_b     7.77932
_cell_length_c     7.77932
_cell_angle_alpha  146.34972
_cell_angle_beta   132.19881
_cell_angle_gamma  59.72568
_cell_volume       191.51691
_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 0.41553 0.16609 0.24944 1.00000
  Ti2 Ti 0.91665 0.16609 0.75056 1.00000
  Ti3 Ti 0.25184 0.50000 0.75184 1.00000
  Ti4 Ti 0.74816 0.50000 0.24816 1.00000
  Ti5 Ti 0.08335 0.83391 0.24944 1.00000
  Ti6 Ti 0.58447 0.83391 0.75056 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.83595 0.33595 0.50000 1.00000
  Zn2 Zn 0.66785 0.66785 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Zn4 Zn 0.33215 0.33215 0.00000 1.00000
  Zn5 Zn 0.16405 0.66405 0.50000 1.00000
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