Navigation

HEAS Data Platform · Materials Science Database

TbDy2YIn4

Alexandria ALEX

Alex-ID: agm037201149 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbDy2YIn4
Alex-ID
agm037201149
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
427.29
ų
Cell a
7.5323
Å
Cell b
7.5323
Å
Cell c
7.5313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2YIn4
Tb
2.00 · 12.5%
Dy
4.00 · 25.0%
Y
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.4613
eV/atom
Corrected total energy
-70.1435
eV
Raw total energy
-70.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.6434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbDyIn2 DyYIn2

Computed at

2024-10-26 07:45:56.763420

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: agm037201149).

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 agm037201149
data_agm037201149
_cell_length_a     7.53231
_cell_length_b     7.53231
_cell_length_c     7.53126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.29171
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74973 0.74973 0.75077 1.00000
  In2 In 0.74973 0.74973 0.24923 1.00000
  In3 In 0.25027 0.25027 0.75077 1.00000
  In4 In 0.25027 0.25027 0.24923 1.00000
  In5 In 0.74973 0.25027 0.75077 1.00000
  In6 In 0.25027 0.74973 0.75077 1.00000
  In7 In 0.74973 0.25027 0.24923 1.00000
  In8 In 0.25027 0.74973 0.24923 1.00000
Get direct link