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TbDy4Er

Alexandria ALEX

Alex-ID: agm024703339 · Space group: Cmcm (#63)

Basic Information

Formula
TbDy4Er
Alex-ID
agm024703339
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.67
ų
Cell a
9.3714
Å
Cell b
9.3714
Å
Cell c
11.4492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy4Er
Tb
2.00 · 16.7%
Dy
8.00 · 66.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-55.2516
eV
Raw total energy
-55.2516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
12.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4226_spg63

Decomposition

Tb2DyEr6 Tb(DyEr3)2 TbDy5

Computed at

2024-12-04 15:53:46

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: agm024703339).

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 agm024703339
data_agm024703339
_cell_length_a     9.37138
_cell_length_b     9.37138
_cell_length_c     11.44920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.24520
_cell_volume       372.67372
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.22224 0.77776 0.75000 1.00000
  Dy2 Dy 0.77776 0.22224 0.25000 1.00000
  Dy3 Dy 0.33337 0.66663 0.49987 1.00000
  Dy4 Dy 0.66663 0.33337 0.50013 1.00000
  Dy5 Dy 0.66663 0.33337 0.99987 1.00000
  Dy6 Dy 0.33337 0.66663 0.00013 1.00000
  Dy7 Dy 0.88935 0.11065 0.75000 1.00000
  Dy8 Dy 0.11065 0.88935 0.25000 1.00000
  Er1 Er 0.55589 0.44411 0.75000 1.00000
  Er2 Er 0.44411 0.55589 0.25000 1.00000
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