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TaNi8

Alexandria ALEX

Alex-ID: agm002295409 · Space group: I4/mmm (#139)

Basic Information

Formula
TaNi8
Alex-ID
agm002295409
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.75
ų
Cell a
3.5875
Å
Cell b
5.6686
Å
Cell c
5.6686
Å
α angle
84.26
°
β angle
71.56
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNi8
Ni
8.00 · 88.9%
Ta
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-59.5601
eV
Raw total energy
-59.5600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
13.4848
Total magnetisation
1.1257
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

TaNi8

Computed at

2018-10-03 13:07:40

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: agm002295409).

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 agm002295409
data_agm002295409
_cell_length_a     3.58746
_cell_length_b     5.66861
_cell_length_c     5.66861
_cell_angle_alpha  84.25818
_cell_angle_beta   71.56457
_cell_angle_gamma  71.56457
_cell_volume       103.74790
_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 0.66974 1.00000 0.66035 1.00000
  Ni2 Ni 0.33026 0.00000 0.33965 1.00000
  Ni3 Ni 0.66974 0.66035 1.00000 1.00000
  Ni4 Ni 0.33654 0.66357 0.66357 1.00000
  Ni5 Ni 0.00000 0.66354 0.33646 1.00000
  Ni6 Ni 1.00000 0.33646 0.66354 1.00000
  Ni7 Ni 0.66346 0.33643 0.33643 1.00000
  Ni8 Ni 0.33026 0.33965 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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