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Tb6Dy2Er3Zr

Alexandria ALEX

Alex-ID: agm004655152 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Dy2Er3Zr
Alex-ID
agm004655152
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.71
ų
Cell a
6.0735
Å
Cell b
6.0735
Å
Cell c
11.6125
Å
α angle
94.96
°
β angle
94.96
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy2Er3Zr
Tb
6.00 · 50.0%
Dy
2.00 · 16.7%
Er
3.00 · 25.0%
Zr
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-58.6928
eV
Raw total energy
-58.6928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

TbDy5 Tb2DyEr6 Tb5Dy Zr

Computed at

2022-07-01 00:32:20.567540

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: agm004655152).

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 agm004655152
data_agm004655152
_cell_length_a     6.07349
_cell_length_b     6.07349
_cell_length_c     11.61246
_cell_angle_alpha  94.96335
_cell_angle_beta   94.96335
_cell_angle_gamma  119.91033
_cell_volume       365.71226
_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 0.91809 0.59088 0.75407 1.00000
  Tb2 Tb 0.75496 0.75496 0.24538 1.00000
  Tb3 Tb 0.08191 0.40912 0.24593 1.00000
  Tb4 Tb 0.59088 0.91809 0.75407 1.00000
  Tb5 Tb 0.24504 0.24504 0.75462 1.00000
  Tb6 Tb 0.40912 0.08191 0.24593 1.00000
  Dy1 Dy 0.33318 0.66682 0.00000 1.00000
  Dy2 Dy 0.66682 0.33318 0.00000 1.00000
  Er1 Er 0.16650 0.83350 0.50000 1.00000
  Er2 Er 0.83350 0.16650 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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