Navigation

HEAS Data Platform · Materials Science Database

Tb2Dy3In2

Alexandria ALEX

Alex-ID: agm003306145 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Dy3In2
Alex-ID
agm003306145
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.62
ų
Cell a
5.3893
Å
Cell b
5.3862
Å
Cell c
8.6053
Å
α angle
108.26
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3In2
Tb
2.00 · 28.6%
Dy
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-30.4849
eV
Raw total energy
-30.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

TbDy5 Dy2In Tb2In

Computed at

2022-02-04 13:52:35.722702

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: agm003306145).

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 agm003306145
data_agm003306145
_cell_length_a     5.38932
_cell_length_b     5.38622
_cell_length_c     8.60527
_cell_angle_alpha  108.26262
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01903
_cell_volume       201.62419
_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 0.92394 0.84789 0.27192 1.00000
  Tb2 Tb 0.07606 0.15211 0.72808 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.65328 0.30656 0.45976 1.00000
  Dy3 Dy 0.34672 0.69344 0.54024 1.00000
  In1 In 0.78340 0.56679 0.85029 1.00000
  In2 In 0.21660 0.43321 0.14971 1.00000
Get direct link