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Ta2Ga2CoNi7

Alexandria ALEX

Alex-ID: agm004593151 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2Ga2CoNi7
Alex-ID
agm004593151
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.18
ų
Cell a
3.2972
Å
Cell b
3.2972
Å
Cell c
14.8271
Å
α angle
83.60
°
β angle
83.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ga2CoNi7
Ta
2.00 · 16.7%
Ga
2.00 · 16.7%
Co
1.00 · 8.3%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3928
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-77.0312
eV
Raw total energy
-77.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5256
Total magnetisation
-2.2334
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

GaNi TaGaNi6 TaNi3 TaGaCo2

Computed at

2022-06-26 11:53:55.484964

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: agm004593151).

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 agm004593151
data_agm004593151
_cell_length_a     3.29716
_cell_length_b     3.29716
_cell_length_c     14.82706
_cell_angle_alpha  83.60477
_cell_angle_beta   83.60477
_cell_angle_gamma  89.99899
_cell_volume       159.17684
_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 0.63252 0.63252 0.73579 1.00000
  Ta2 Ta 0.36748 0.36748 0.26421 1.00000
  Ga1 Ga 0.80955 0.80955 0.37981 1.00000
  Ga2 Ga 0.19045 0.19045 0.62019 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.27376 0.27376 0.45143 1.00000
  Ni3 Ni 0.72624 0.72624 0.54857 1.00000
  Ni4 Ni 0.93503 0.43505 0.12967 1.00000
  Ni5 Ni 0.43505 0.93503 0.12967 1.00000
  Ni6 Ni 0.56495 0.06497 0.87033 1.00000
  Ni7 Ni 0.06497 0.56495 0.87033 1.00000
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