Navigation

HEAS Data Platform · Materials Science Database

Tb3Dy2Sb3

Alexandria ALEX

Alex-ID: agm009780935 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tb3Dy2Sb3
Alex-ID
agm009780935
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
444.16
ų
Cell a
9.0062
Å
Cell b
9.0062
Å
Cell c
6.3229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Sb3
Tb
6.00 · 37.5%
Dy
4.00 · 25.0%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9343
eV/atom
Corrected total energy
-85.8926
eV
Raw total energy
-85.8926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
16.0756
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Tb3Dy2Sb3

Computed at

2024-03-31 23:58:45

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: agm009780935).

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 agm009780935
data_agm009780935
_cell_length_a     9.00624
_cell_length_b     9.00624
_cell_length_c     6.32293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       444.15669
_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 0.24711 0.24711 0.25000 1.00000
  Tb2 Tb 0.75289 0.00000 0.25000 1.00000
  Tb3 Tb 0.00000 0.75289 0.25000 1.00000
  Tb4 Tb 0.75289 0.75289 0.75000 1.00000
  Tb5 Tb 0.24711 0.00000 0.75000 1.00000
  Tb6 Tb 0.00000 0.24711 0.75000 1.00000
  Dy1 Dy 0.33333 0.66667 0.00000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.66667 0.33333 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Sb1 Sb 0.61060 0.61060 0.25000 1.00000
  Sb2 Sb 0.38940 0.00000 0.25000 1.00000
  Sb3 Sb 0.00000 0.38940 0.25000 1.00000
  Sb4 Sb 0.38940 0.38940 0.75000 1.00000
  Sb5 Sb 0.61060 0.00000 0.75000 1.00000
  Sb6 Sb 0.00000 0.61060 0.75000 1.00000
Get direct link