Navigation

HEAS Data Platform · Materials Science Database

La4TbPr3Sb8

Alexandria ALEX

Alex-ID: agm048237686 · Space group: R-3m (#166)

Basic Information

Formula
La4TbPr3Sb8
Alex-ID
agm048237686
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
541.12
ų
Cell a
9.1460
Å
Cell b
9.1460
Å
Cell c
9.1460
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbPr3Sb8
La
4.00 · 25.0%
Tb
1.00 · 6.3%
Pr
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.2247
eV/atom
Corrected total energy
-91.2689
eV
Raw total energy
-91.2689
eV

Electronic Structure

Indirect band gap
0.0022
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.6471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La3PrSb4 TbSb LaPr3Sb4

Computed at

2025-01-25 02:42:17

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: agm048237686).

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 agm048237686
data_agm048237686
_cell_length_a     9.14597
_cell_length_b     9.14597
_cell_length_c     9.14597
_cell_angle_alpha  60.01196
_cell_angle_beta   60.01196
_cell_angle_gamma  60.01196
_cell_volume       541.11821
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.75253 0.24587 0.24587 1.00000
  Sb2 Sb 0.24587 0.75253 0.24587 1.00000
  Sb3 Sb 0.25084 0.25084 0.25084 1.00000
  Sb4 Sb 0.24587 0.24587 0.75253 1.00000
  Sb5 Sb 0.75413 0.75413 0.24747 1.00000
  Sb6 Sb 0.74916 0.74916 0.74916 1.00000
  Sb7 Sb 0.75413 0.24747 0.75413 1.00000
  Sb8 Sb 0.24747 0.75413 0.75413 1.00000
Get direct link