TbDy(ThSb2)2

Alexandria ALEX

Alex-ID: agm026190097 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula

TbDy(ThSb2)2

Alex-ID

agm026190097

Elements

Sites

Space group

I-4m2 (#119)

Crystal system

tetragonal

Volume

250.29

Å³

Cell a

7.7116

Cell b

7.7116

Cell c

7.7116

α angle

131.72

β angle

131.72

γ angle

70.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbDy(ThSb2)2

1.00 · 12.5%

2.00 · 25.0%

4.00 · 50.0%

Energy & Stability

Energy above hull

0.0076

eV/atom

Formation energy

-1.0231

eV/atom

Corrected total energy

-48.7554

Raw total energy

-48.7554

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

3.7902

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

Tb2ThSb3 TbDy3(ThSb3)2 ThSb

Computed at

2025-02-22 04:28:12

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: agm026190097).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm026190097
data_agm026190097
_cell_length_a     7.71164
_cell_length_b     7.71164
_cell_length_c     7.71164
_cell_angle_alpha  131.72103
_cell_angle_beta   131.72103
_cell_angle_gamma  70.66999
_cell_volume       250.28546
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.49693 0.99693 0.50000 1.00000
  Sb2 Sb 0.00307 0.50307 0.50000 1.00000
  Sb3 Sb 0.24738 0.24738 0.00000 1.00000
  Sb4 Sb 0.75262 0.75262 0.00000 1.00000

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