Navigation

HEAS Data Platform · Materials Science Database

Tb3Nd5Sb8

Alexandria ALEX

Alex-ID: agm005718656 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Nd5Sb8
Alex-ID
agm005718656
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
508.56
ų
Cell a
8.9607
Å
Cell b
8.9607
Å
Cell c
8.9584
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd5Sb8
Tb
3.00 · 18.8%
Nd
5.00 · 31.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.1684
eV/atom
Corrected total energy
-89.4325
eV
Raw total energy
-89.4325
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0041
eV
DOS at Fermi level
2.1255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

NdSb TbSb

Computed at

2023-06-30 16:04:05.011978

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: agm005718656).

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 agm005718656
data_agm005718656
_cell_length_a     8.96069
_cell_length_b     8.96069
_cell_length_c     8.95840
_cell_angle_alpha  59.99153
_cell_angle_beta   59.99153
_cell_angle_gamma  59.99999
_cell_volume       508.56038
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24999 0.24999 0.74478 1.00000
  Sb2 Sb 0.24999 0.75524 0.74478 1.00000
  Sb3 Sb 0.75524 0.24999 0.74478 1.00000
  Sb4 Sb 0.75260 0.75260 0.74219 1.00000
  Sb5 Sb 0.75001 0.75001 0.25522 1.00000
  Sb6 Sb 0.75001 0.24476 0.25522 1.00000
  Sb7 Sb 0.24476 0.75001 0.25522 1.00000
  Sb8 Sb 0.24740 0.24740 0.25781 1.00000
Get direct link