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HEAS Data Platform · Materials Science Database

Ti6VNi5

Alexandria ALEX

Alex-ID: agm006136270 · Space group: P2/m (#10)

Basic Information

Formula
Ti6VNi5
Alex-ID
agm006136270
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.74
ų
Cell a
4.3874
Å
Cell b
5.9175
Å
Cell c
6.8691
Å
α angle
90.00
°
β angle
111.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6VNi5
Ni
5.00 · 41.7%
V
1.00 · 8.3%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.2950
eV/atom
Corrected total energy
-88.9476
eV
Raw total energy
-88.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Ti2V2Ni Ti2Ni TiNi

Computed at

2023-09-11 02:49:37.525199

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: agm006136270).

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 agm006136270
data_agm006136270
_cell_length_a     4.38738
_cell_length_b     5.91750
_cell_length_c     6.86912
_cell_angle_alpha  89.99872
_cell_angle_beta   111.66898
_cell_angle_gamma  90.00199
_cell_volume       165.73563
_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
  Ni1 Ni 0.70600 0.49999 0.32921 1.00000
  Ni2 Ni 0.29764 0.99998 0.67571 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.70236 0.00002 0.32429 1.00000
  Ni5 Ni 0.29400 0.50001 0.67079 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.81174 0.75190 0.66453 1.00000
  Ti2 Ti 0.81175 0.24807 0.66454 1.00000
  Ti3 Ti 0.50000 0.25132 0.99999 1.00000
  Ti4 Ti 0.50000 0.74868 0.00001 1.00000
  Ti5 Ti 0.18825 0.75193 0.33546 1.00000
  Ti6 Ti 0.18826 0.24810 0.33547 1.00000
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