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TbDyIn

Alexandria ALEX

Alex-ID: agm005585752 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TbDyIn
Alex-ID
agm005585752
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
178.56
ų
Cell a
4.6281
Å
Cell b
4.6281
Å
Cell c
8.3362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyIn
Tb
2.00 · 33.3%
Dy
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-25.5542
eV
Raw total energy
-25.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.9537
Total magnetisation
1.0382
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Dy2In Tb2In

Computed at

2023-06-17 16:55:44.874185

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: agm005585752).

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 agm005585752
data_agm005585752
_cell_length_a     4.62809
_cell_length_b     4.62815
_cell_length_c     8.33616
_cell_angle_alpha  89.99634
_cell_angle_beta   90.00363
_cell_angle_gamma  89.99831
_cell_volume       178.55630
_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 0.75004 0.24996 0.35241 1.00000
  Tb2 Tb 0.24996 0.75004 0.64759 1.00000
  Dy1 Dy 0.75000 0.75000 1.00000 1.00000
  Dy2 Dy 0.25000 0.25000 0.00000 1.00000
  In1 In 0.25003 0.74997 0.27087 1.00000
  In2 In 0.74997 0.25003 0.72913 1.00000
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