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HEAS Data Platform · Materials Science Database

Tb6TiNi8

Alexandria ALEX

Alex-ID: agm072126757 · Space group: P-1 (#2)

Basic Information

Formula
Tb6TiNi8
Alex-ID
agm072126757
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.05
ų
Cell a
6.5306
Å
Cell b
6.9729
Å
Cell c
7.6392
Å
α angle
105.79
°
β angle
109.72
°
γ angle
107.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6TiNi8
Tb
6.00 · 40.0%
Ti
1.00 · 6.7%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-86.7160
eV
Raw total energy
-86.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
11.5824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_141_spg148

Decomposition

TiNi TiNi3 TbNi

Computed at

2024-10-08 11:46:56.194925

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: agm072126757).

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 agm072126757
data_agm072126757
_cell_length_a     6.53057
_cell_length_b     6.97285
_cell_length_c     7.63920
_cell_angle_alpha  105.79051
_cell_angle_beta   109.72248
_cell_angle_gamma  107.83084
_cell_volume       283.04787
_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
  Tb1 Tb 0.59211 0.29475 0.47393 1.00000
  Tb2 Tb 0.15420 0.59455 0.86489 1.00000
  Tb3 Tb 0.27220 0.14439 0.72855 1.00000
  Tb4 Tb 0.40789 0.70525 0.52607 1.00000
  Tb5 Tb 0.84580 0.40545 0.13511 1.00000
  Tb6 Tb 0.72780 0.85561 0.27145 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.40279 0.06082 0.08327 1.00000
  Ni2 Ni 0.59721 0.93918 0.91673 1.00000
  Ni3 Ni 0.17307 0.85905 0.24900 1.00000
  Ni4 Ni 0.88009 0.76277 0.63003 1.00000
  Ni5 Ni 0.31279 0.39955 0.13629 1.00000
  Ni6 Ni 0.82693 0.14095 0.75100 1.00000
  Ni7 Ni 0.11991 0.23723 0.36997 1.00000
  Ni8 Ni 0.68721 0.60045 0.86371 1.00000
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