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TbDy5ErIn2

Alexandria ALEX

Alex-ID: agm005177159 · Space group: I4/mcm (#140)

Basic Information

Formula
TbDy5ErIn2
Alex-ID
agm005177159
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
563.29
ų
Cell a
7.6162
Å
Cell b
7.6162
Å
Cell c
11.1041
Å
α angle
110.06
°
β angle
110.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy5ErIn2
Tb
2.00 · 11.1%
Dy
10.00 · 55.6%
Er
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-75.3188
eV
Raw total energy
-75.3188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.3444
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb2DyEr6 TbDy5 Tb2In Dy2In

Computed at

2023-01-07 22:45:32.680295

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: agm005177159).

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 agm005177159
data_agm005177159
_cell_length_a     7.61621
_cell_length_b     7.61621
_cell_length_c     11.10412
_cell_angle_alpha  110.05642
_cell_angle_beta   110.05642
_cell_angle_gamma  90.00000
_cell_volume       563.28634
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.92329 0.42329 0.24818 1.00000
  Dy2 Dy 0.67511 0.17511 0.75182 1.00000
  Dy3 Dy 0.07671 0.57671 0.75182 1.00000
  Dy4 Dy 0.17511 0.07671 0.75182 1.00000
  Dy5 Dy 0.57671 0.67511 0.75182 1.00000
  Dy6 Dy 0.82489 0.92329 0.24818 1.00000
  Dy7 Dy 0.42329 0.32489 0.24818 1.00000
  Dy8 Dy 0.32489 0.82489 0.24818 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  In1 In 0.12383 0.37617 0.00000 1.00000
  In2 In 0.62383 0.12383 0.00000 1.00000
  In3 In 0.37617 0.87617 1.00000 1.00000
  In4 In 0.87617 0.62383 0.00000 1.00000
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