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Tb3Dy2Er5

Alexandria ALEX

Alex-ID: agm005603899 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb3Dy2Er5
Alex-ID
agm005603899
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
639.03
ų
Cell a
9.3812
Å
Cell b
9.3745
Å
Cell c
10.9856
Å
α angle
125.55
°
β angle
125.56
°
γ angle
68.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Er5
Tb
6.00 · 30.0%
Dy
4.00 · 20.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
0.2032
eV/atom
Corrected total energy
-87.7726
eV
Raw total energy
-87.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
36.8113
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2023-06-25 15:33:43.129927

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: agm005603899).

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 agm005603899
data_agm005603899
_cell_length_a     9.38118
_cell_length_b     9.37452
_cell_length_c     10.98556
_cell_angle_alpha  125.54733
_cell_angle_beta   125.56094
_cell_angle_gamma  68.75757
_cell_volume       639.03468
_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 0.23194 0.98194 0.96388 1.00000
  Tb2 Tb 0.76806 0.01806 0.03612 1.00000
  Tb3 Tb 0.73087 0.47480 0.25312 1.00000
  Tb4 Tb 0.26913 0.52520 0.74688 1.00000
  Tb5 Tb 0.02225 0.77832 0.25312 1.00000
  Tb6 Tb 0.97775 0.22168 0.74688 1.00000
  Dy1 Dy 0.77239 0.01626 0.74085 1.00000
  Dy2 Dy 0.22761 0.98374 0.25915 1.00000
  Dy3 Dy 0.46846 0.72459 0.74085 1.00000
  Dy4 Dy 0.53154 0.27541 0.25915 1.00000
  Er1 Er 0.27157 0.52157 0.04314 1.00000
  Er2 Er 0.72843 0.47843 0.95686 1.00000
  Er3 Er 0.02591 0.77590 0.55181 1.00000
  Er4 Er 0.52780 0.27780 0.55561 1.00000
  Er5 Er 0.97409 0.22410 0.44819 1.00000
  Er6 Er 0.47220 0.72220 0.44439 1.00000
  Er7 Er 0.85898 0.60824 0.73176 1.00000
  Er8 Er 0.14102 0.39176 0.26824 1.00000
  Er9 Er 0.37278 0.12352 0.73176 1.00000
  Er10 Er 0.62722 0.87648 0.26824 1.00000
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