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Tb4Dy4In

Alexandria ALEX

Alex-ID: agm003596972 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb4Dy4In
Alex-ID
agm003596972
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.02
ų
Cell a
4.9016
Å
Cell b
7.8813
Å
Cell c
7.8813
Å
α angle
84.45
°
β angle
71.88
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy4In
Tb
4.00 · 44.4%
Dy
4.00 · 44.4%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-40.3381
eV
Raw total energy
-40.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7758
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

TbDy5 Tb5Dy Tb2In

Computed at

2022-04-04 21:12:06.287927

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: agm003596972).

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 agm003596972
data_agm003596972
_cell_length_a     4.90161
_cell_length_b     7.88126
_cell_length_c     7.88126
_cell_angle_alpha  84.45082
_cell_angle_beta   71.88252
_cell_angle_gamma  71.88252
_cell_volume       275.01852
_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 0.66161 0.67680 0.99999 1.00000
  Tb2 Tb 0.33839 0.32320 0.00001 1.00000
  Tb3 Tb 0.66159 0.00001 0.67680 1.00000
  Tb4 Tb 0.33841 0.99999 0.32320 1.00000
  Dy1 Dy 0.66536 0.33464 0.33465 1.00000
  Dy2 Dy 0.33464 0.66536 0.66535 1.00000
  Dy3 Dy 0.00001 0.66535 0.33464 1.00000
  Dy4 Dy 0.99999 0.33465 0.66536 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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