Navigation

HEAS Data Platform · Materials Science Database

Tb3Dy2Si3

Alexandria ALEX

Alex-ID: agm009796350 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tb3Dy2Si3
Alex-ID
agm009796350
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
397.26
ų
Cell a
8.4741
Å
Cell b
8.4741
Å
Cell c
6.3878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Si3
Tb
6.00 · 37.5%
Dy
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6781
eV/atom
Corrected total energy
-89.5960
eV
Raw total energy
-89.5960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8923
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_1508_spg193

Decomposition

Tb3Dy2Si3

Computed at

2024-05-05 14:17:49.941408

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: agm009796350).

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 agm009796350
data_agm009796350
_cell_length_a     8.47413
_cell_length_b     8.47413
_cell_length_c     6.38782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       397.25863
_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 0.00000 0.24387 0.75000 1.00000
  Tb2 Tb 0.24387 0.00000 0.75000 1.00000
  Tb3 Tb 0.75613 0.75613 0.75000 1.00000
  Tb4 Tb 0.00000 0.75613 0.25000 1.00000
  Tb5 Tb 0.75613 0.00000 0.25000 1.00000
  Tb6 Tb 0.24387 0.24387 0.25000 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
  Si1 Si 0.00000 0.60523 0.75000 1.00000
  Si2 Si 0.60523 0.00000 0.75000 1.00000
  Si3 Si 0.39477 0.39477 0.75000 1.00000
  Si4 Si 0.00000 0.39477 0.25000 1.00000
  Si5 Si 0.39477 0.00000 0.25000 1.00000
  Si6 Si 0.60523 0.60523 0.25000 1.00000
Get direct link