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Ti3NbZn

Alexandria ALEX

Alex-ID: agm003728362 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ti3NbZn
Alex-ID
agm003728362
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
359.17
ų
Cell a
5.0180
Å
Cell b
7.1237
Å
Cell c
10.0477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbZn
Ti
12.00 · 60.0%
Nb
4.00 · 20.0%
Zn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
0.2121
eV/atom
Corrected total energy
-135.8889
eV
Raw total energy
-135.8889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
20.0078
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC3_5312_spg74

Decomposition

Ti3Zn Ti2Nb2Zn Ti

Computed at

2022-04-18 02:45:28.898598

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: agm003728362).

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 agm003728362
data_agm003728362
_cell_length_a     5.01804
_cell_length_b     7.12370
_cell_length_c     10.04768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.17497
_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 0.99771 0.11452 0.09626 1.00000
  Ti2 Ti 0.50229 0.61452 0.59626 1.00000
  Ti3 Ti 0.50229 0.61452 0.90374 1.00000
  Ti4 Ti 0.00229 0.88548 0.59626 1.00000
  Ti5 Ti 0.00229 0.88548 0.90374 1.00000
  Ti6 Ti 0.49771 0.38548 0.40374 1.00000
  Ti7 Ti 0.49771 0.38548 0.09626 1.00000
  Ti8 Ti 0.99771 0.11452 0.40374 1.00000
  Ti9 Ti 0.24439 0.24741 0.75000 1.00000
  Ti10 Ti 0.25561 0.74741 0.25000 1.00000
  Ti11 Ti 0.75561 0.75259 0.25000 1.00000
  Ti12 Ti 0.74439 0.25259 0.75000 1.00000
  Nb1 Nb 0.00267 0.61005 0.75000 1.00000
  Nb2 Nb 0.49733 0.11005 0.25000 1.00000
  Nb3 Nb 0.99733 0.38995 0.25000 1.00000
  Nb4 Nb 0.50267 0.88995 0.75000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.50000 1.00000
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