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Ta2FeNi7Pt2

Alexandria ALEX

Alex-ID: agm004591503 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2FeNi7Pt2
Alex-ID
agm004591503
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.06
ų
Cell a
3.3921
Å
Cell b
3.3921
Å
Cell c
14.2042
Å
α angle
83.10
°
β angle
83.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2FeNi7Pt2
Ta
2.00 · 16.7%
Fe
1.00 · 8.3%
Ni
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
-0.1500
eV/atom
Corrected total energy
-86.6309
eV
Raw total energy
-86.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.6599
Total magnetisation
4.7962
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

TaNi2Pt FeNi3

Computed at

2022-06-25 12:59:35.588151

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: agm004591503).

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 agm004591503
data_agm004591503
_cell_length_a     3.39212
_cell_length_b     3.39212
_cell_length_c     14.20417
_cell_angle_alpha  83.09810
_cell_angle_beta   83.09810
_cell_angle_gamma  89.99952
_cell_volume       161.06285
_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
  Ta1 Ta 0.68243 0.68243 0.63650 1.00000
  Ta2 Ta 0.31757 0.31757 0.36350 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.22972 0.22972 0.53990 1.00000
  Ni3 Ni 0.77028 0.77028 0.46010 1.00000
  Ni4 Ni 0.06677 0.56660 0.86939 1.00000
  Ni5 Ni 0.56660 0.06677 0.86939 1.00000
  Ni6 Ni 0.43340 0.93323 0.13061 1.00000
  Ni7 Ni 0.93323 0.43340 0.13061 1.00000
  Pt1 Pt 0.86261 0.86261 0.27324 1.00000
  Pt2 Pt 0.13739 0.13739 0.72676 1.00000
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