Navigation

HEAS Data Platform · Materials Science Database

Tb(Ni2B)4

Alexandria ALEX

Alex-ID: agm003671946 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(Ni2B)4
Alex-ID
agm003671946
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.87
ų
Cell a
4.4732
Å
Cell b
5.8340
Å
Cell c
5.8340
Å
α angle
81.55
°
β angle
67.46
°
γ angle
67.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Ni2B)4
Tb
1.00 · 7.7%
Ni
8.00 · 61.5%
B
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2548
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-79.7387
eV
Raw total energy
-79.7387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Tb(Ni2B)6 TbNi4B TbNiB4

Computed at

2022-04-20 20:43:30.311000

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: agm003671946).

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 agm003671946
data_agm003671946
_cell_length_a     4.47321
_cell_length_b     5.83403
_cell_length_c     5.83403
_cell_angle_alpha  81.54840
_cell_angle_beta   67.45731
_cell_angle_gamma  67.45731
_cell_volume       129.87310
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 1.00000 0.34196 0.65804 1.00000
  Ni2 Ni 0.00000 0.65804 0.34196 1.00000
  Ni3 Ni 0.34196 0.65804 0.65804 1.00000
  Ni4 Ni 0.65804 0.34196 0.34196 1.00000
  Ni5 Ni 0.50000 0.77248 0.22752 1.00000
  Ni6 Ni 0.50000 0.22752 0.77248 1.00000
  Ni7 Ni 0.27248 0.22752 0.22752 1.00000
  Ni8 Ni 0.72752 0.77248 0.77248 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000
Get direct link