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Ti3(NbZn)2

Alexandria ALEX

Alex-ID: agm005559643 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(NbZn)2
Alex-ID
agm005559643
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.56
ų
Cell a
2.5968
Å
Cell b
7.0282
Å
Cell c
7.4523
Å
α angle
112.84
°
β angle
79.97
°
γ angle
79.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(NbZn)2
Ti
3.00 · 42.9%
Nb
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-46.1794
eV
Raw total energy
-46.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.9421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_307_spg12

Decomposition

Ti2Nb2Zn TiZn

Computed at

2023-06-09 23:58:08.664218

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: agm005559643).

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 agm005559643
data_agm005559643
_cell_length_a     2.59684
_cell_length_b     7.02816
_cell_length_c     7.45233
_cell_angle_alpha  112.83979
_cell_angle_beta   79.96612
_cell_angle_gamma  79.35370
_cell_volume       118.56228
_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 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.35089 0.22067 0.07756 1.00000
  Ti3 Ti 0.64911 0.77933 0.92244 1.00000
  Nb1 Nb 0.80163 0.05592 0.34083 1.00000
  Nb2 Nb 0.19837 0.94408 0.65917 1.00000
  Zn1 Zn 0.56847 0.63488 0.22819 1.00000
  Zn2 Zn 0.43153 0.36512 0.77181 1.00000
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