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HEAS Data Platform · Materials Science Database

Tb4Ni3Sb8

Alexandria ALEX

Alex-ID: agm005707883 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Tb4Ni3Sb8
Alex-ID
agm005707883
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
356.66
ų
Cell a
4.3644
Å
Cell b
4.3644
Å
Cell c
18.7240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ni3Sb8
Tb
4.00 · 26.7%
Ni
3.00 · 20.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.7189
eV/atom
Corrected total energy
-79.6441
eV
Raw total energy
-79.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
10.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Tb2NiSb4 NiSb TbSb

Computed at

2023-06-29 18:36:37.159347

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: agm005707883).

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 agm005707883
data_agm005707883
_cell_length_a     4.36445
_cell_length_b     4.36445
_cell_length_c     18.72401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.66237
_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 0.50000 0.00000 0.37926 1.00000
  Tb2 Tb 0.50000 0.00000 0.88401 1.00000
  Tb3 Tb 0.00000 0.50000 0.11599 1.00000
  Tb4 Tb 0.00000 0.50000 0.62074 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.06560 1.00000
  Sb2 Sb 0.50000 0.00000 0.57133 1.00000
  Sb3 Sb 0.00000 0.50000 0.42867 1.00000
  Sb4 Sb 0.00000 0.50000 0.93440 1.00000
  Sb5 Sb 0.50000 0.50000 0.24841 1.00000
  Sb6 Sb 0.50000 0.50000 0.75159 1.00000
  Sb7 Sb 0.00000 0.00000 0.24808 1.00000
  Sb8 Sb 0.00000 0.00000 0.75192 1.00000
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