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Tb5Dy3Er4

Alexandria ALEX

Alex-ID: agm003383752 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Dy3Er4
Alex-ID
agm003383752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.78
ų
Cell a
5.8270
Å
Cell b
8.5029
Å
Cell c
9.5442
Å
α angle
106.04
°
β angle
72.23
°
γ angle
69.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy3Er4
Tb
5.00 · 41.7%
Dy
3.00 · 25.0%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
0.2442
eV/atom
Corrected total energy
-52.2938
eV
Raw total energy
-52.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
19.4257
Total magnetisation
0.3692
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2022-02-12 08:40:33.116066

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: agm003383752).

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 agm003383752
data_agm003383752
_cell_length_a     5.82704
_cell_length_b     8.50287
_cell_length_c     9.54422
_cell_angle_alpha  106.04332
_cell_angle_beta   72.22586
_cell_angle_gamma  69.96151
_cell_volume       382.77579
_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 0.62521 0.94980 0.79978 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.21302 0.46047 0.11349 1.00000
  Tb4 Tb 0.78698 0.53953 0.88651 1.00000
  Tb5 Tb 0.37479 0.05020 0.20022 1.00000
  Dy1 Dy 0.52114 0.68733 0.27038 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.47886 0.31267 0.72962 1.00000
  Er1 Er 0.85909 0.22138 0.06045 1.00000
  Er2 Er 0.16450 0.04884 0.62216 1.00000
  Er3 Er 0.83550 0.95116 0.37784 1.00000
  Er4 Er 0.14091 0.77862 0.93955 1.00000
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