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Tb7Ni3

Alexandria ALEX

Alex-ID: agm005535680 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Tb7Ni3
Alex-ID
agm005535680
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
499.85
ų
Cell a
6.1917
Å
Cell b
9.6549
Å
Cell c
9.6549
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Ni3
Tb
14.00 · 70.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2555
eV/atom
Corrected total energy
-104.6667
eV
Raw total energy
-104.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.5515
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Tb3Ni TbNi

Computed at

2023-05-28 03:35:02.278269

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: agm005535680).

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 agm005535680
data_agm005535680
_cell_length_a     6.19172
_cell_length_b     9.65494
_cell_length_c     9.65494
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.85161
_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 0.14091 0.66667 0.33333 1.00000
  Tb2 Tb 0.64091 0.33333 0.66667 1.00000
  Tb3 Tb 0.93496 0.87427 0.74853 1.00000
  Tb4 Tb 0.93496 0.87427 0.12573 1.00000
  Tb5 Tb 0.93496 0.25147 0.12573 1.00000
  Tb6 Tb 0.43496 0.12573 0.25147 1.00000
  Tb7 Tb 0.43496 0.12573 0.87427 1.00000
  Tb8 Tb 0.43496 0.74853 0.87427 1.00000
  Tb9 Tb 0.12055 0.45975 0.91949 1.00000
  Tb10 Tb 0.12055 0.45975 0.54025 1.00000
  Tb11 Tb 0.12055 0.08051 0.54025 1.00000
  Tb12 Tb 0.62055 0.54025 0.08051 1.00000
  Tb13 Tb 0.62055 0.54025 0.45975 1.00000
  Tb14 Tb 0.62055 0.91949 0.45975 1.00000
  Ni1 Ni 0.86685 0.18975 0.37949 1.00000
  Ni2 Ni 0.86685 0.18975 0.81025 1.00000
  Ni3 Ni 0.86685 0.62051 0.81025 1.00000
  Ni4 Ni 0.36685 0.81025 0.62051 1.00000
  Ni5 Ni 0.36685 0.81025 0.18975 1.00000
  Ni6 Ni 0.36685 0.37949 0.18975 1.00000
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