Navigation

HEAS Data Platform · Materials Science Database

Tb2HoNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010895403 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2HoNi6(B2C)3
Alex-ID
agm010895403
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.82
ų
Cell a
15.7539
Å
Cell b
15.7539
Å
Cell c
15.7539
Å
α angle
167.07
°
β angle
167.07
°
γ angle
18.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoNi6(B2C)3
Tb
2.00 · 11.1%
Ho
1.00 · 5.6%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.5100
eV/atom
Corrected total energy
-125.4635
eV
Raw total energy
-125.4635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

TbHo3Ni8(B2C)4 TbNi2B2C

Computed at

2024-05-11 18:45:42.361214

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: agm010895403).

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 agm010895403
data_agm010895403
_cell_length_a     15.75391
_cell_length_b     15.75391
_cell_length_c     15.75391
_cell_angle_alpha  167.06772
_cell_angle_beta   167.06772
_cell_angle_gamma  18.32826
_cell_volume       195.81545
_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 0.83339 0.83339 0.00000 1.00000
  Tb2 Tb 0.16661 0.16661 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41685 0.91685 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08315 0.58315 0.50000 1.00000
  Ni4 Ni 0.91685 0.41685 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58315 0.08315 0.50000 1.00000
  B1 B 0.38140 0.38140 0.00000 1.00000
  B2 B 0.71469 0.71469 0.00000 1.00000
  B3 B 0.04800 0.04800 0.00000 1.00000
  B4 B 0.95200 0.95200 0.00000 1.00000
  B5 B 0.28531 0.28531 0.00000 1.00000
  B6 B 0.61860 0.61860 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33337 0.33337 0.00000 1.00000
  C3 C 0.66663 0.66663 0.00000 1.00000
Get direct link