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Ta5Ni

Alexandria ALEX

Alex-ID: agm001194875 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta5Ni
Alex-ID
agm001194875
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.54
ų
Cell a
3.3308
Å
Cell b
4.6049
Å
Cell c
7.0708
Å
α angle
109.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Ni
Ni
1.00 · 16.7%
Ta
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-65.0757
eV
Raw total energy
-65.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_62_spg65

Decomposition

Ta2Ni Ta

Computed at

2021-05-16 13:55:18

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: agm001194875).

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 agm001194875
data_agm001194875
_cell_length_a     3.33079
_cell_length_b     4.60488
_cell_length_c     7.07077
_cell_angle_alpha  109.00363
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.53977
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.66503 0.33006 1.00000
  Ta2 Ta 0.00000 0.33497 0.66994 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.50000 0.16182 0.32364 1.00000
  Ta5 Ta 0.50000 0.83818 0.67636 1.00000
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