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Tb5Dy4Er3

Alexandria ALEX

Alex-ID: agm003383751 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Dy4Er3
Alex-ID
agm003383751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.37
ų
Cell a
5.8362
Å
Cell b
8.5199
Å
Cell c
9.5494
Å
α angle
106.03
°
β angle
72.21
°
γ angle
69.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy4Er3
Tb
5.00 · 41.7%
Dy
4.00 · 33.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
0.2412
eV/atom
Corrected total energy
-52.3712
eV
Raw total energy
-52.3712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.5839
Total magnetisation
0.4088
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2022-02-12 08:32:46.875750

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: agm003383751).

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 agm003383751
data_agm003383751
_cell_length_a     5.83618
_cell_length_b     8.51988
_cell_length_c     9.54938
_cell_angle_alpha  106.02941
_cell_angle_beta   72.20701
_cell_angle_gamma  69.97053
_cell_volume       384.36605
_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 0.62729 0.94718 0.79825 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.21277 0.46043 0.11402 1.00000
  Tb4 Tb 0.78723 0.53957 0.88598 1.00000
  Tb5 Tb 0.37271 0.05282 0.20175 1.00000
  Dy1 Dy 0.85901 0.22159 0.06039 1.00000
  Dy2 Dy 0.16381 0.05068 0.62170 1.00000
  Dy3 Dy 0.83619 0.94932 0.37830 1.00000
  Dy4 Dy 0.14099 0.77841 0.93961 1.00000
  Er1 Er 0.52116 0.68806 0.26961 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.47884 0.31194 0.73039 1.00000
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