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Ti4Nb2Zn5

Alexandria ALEX

Alex-ID: agm005674692 · Space group: C2/m (#12)

Basic Information

Formula
Ti4Nb2Zn5
Alex-ID
agm005674692
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.47
ų
Cell a
2.7441
Å
Cell b
6.8312
Å
Cell c
10.0239
Å
α angle
94.80
°
β angle
97.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb2Zn5
Ti
4.00 · 36.4%
Nb
2.00 · 18.2%
Zn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
0.0912
eV/atom
Corrected total energy
-57.1073
eV
Raw total energy
-57.1073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
10.2282
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

TiNb17 Nb6Zn7 TiZn

Computed at

2023-06-22 17:14:21.170994

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: agm005674692).

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 agm005674692
data_agm005674692
_cell_length_a     2.74413
_cell_length_b     6.83123
_cell_length_c     10.02388
_cell_angle_alpha  94.80318
_cell_angle_beta   97.86731
_cell_angle_gamma  90.00003
_cell_volume       185.47038
_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 0.27379 0.16407 0.54758 1.00000
  Ti2 Ti 0.95555 0.63983 0.91110 1.00000
  Ti3 Ti 0.72621 0.83593 0.45242 1.00000
  Ti4 Ti 0.04445 0.36017 0.08890 1.00000
  Nb1 Nb 0.40995 0.29651 0.81989 1.00000
  Nb2 Nb 0.59005 0.70349 0.18011 1.00000
  Zn1 Zn 0.81523 0.53300 0.63045 1.00000
  Zn2 Zn 0.18477 0.46700 0.36955 1.00000
  Zn3 Zn 0.86361 0.92734 0.72721 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  Zn5 Zn 0.13639 0.07266 0.27279 1.00000
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