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Tb3(DyIn)4

Alexandria ALEX

Alex-ID: agm003379744 · Space group: Immm (#71)

Basic Information

Formula
Tb3(DyIn)4
Alex-ID
agm003379744
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.61
ų
Cell a
5.2855
Å
Cell b
6.8727
Å
Cell c
9.8579
Å
α angle
110.40
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyIn)4
Tb
3.00 · 27.3%
Dy
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.2453
eV/atom
Corrected total energy
-46.0886
eV
Raw total energy
-46.0886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7626
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Dy5In3 Tb5DyIn6 Tb2In

Computed at

2022-02-09 03:38:06.056379

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: agm003379744).

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 agm003379744
data_agm003379744
_cell_length_a     5.28552
_cell_length_b     6.87270
_cell_length_c     9.85790
_cell_angle_alpha  110.40100
_cell_angle_beta   105.55039
_cell_angle_gamma  90.00000
_cell_volume       321.61258
_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 0.09900 0.09900 0.19801 1.00000
  Tb2 Tb 0.90100 0.90100 0.80199 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.31999 0.08072 0.63998 1.00000
  Dy2 Dy 0.68001 0.44074 0.36002 1.00000
  Dy3 Dy 0.68001 0.91928 0.36002 1.00000
  Dy4 Dy 0.31999 0.55926 0.63998 1.00000
  In1 In 0.17193 0.67193 0.34386 1.00000
  In2 In 0.82807 0.32807 0.65614 1.00000
  In3 In 0.50000 0.78067 0.00000 1.00000
  In4 In 0.50000 0.21933 1.00000 1.00000
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