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Tb4Dy8Er3

Alexandria ALEX

Alex-ID: agm005707331 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Dy8Er3
Alex-ID
agm005707331
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.40
ų
Cell a
6.8835
Å
Cell b
6.8835
Å
Cell c
12.3402
Å
α angle
73.80
°
β angle
73.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy8Er3
Tb
4.00 · 26.7%
Dy
8.00 · 53.3%
Er
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-66.9309
eV
Raw total energy
-66.9309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7030
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2023-06-29 19:11:47.689381

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: agm005707331).

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 agm005707331
data_agm005707331
_cell_length_a     6.88354
_cell_length_b     6.88354
_cell_length_c     12.34020
_cell_angle_alpha  73.80491
_cell_angle_beta   73.80491
_cell_angle_gamma  59.99999
_cell_volume       479.39995
_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 0.00000 1.00000
  Tb2 Tb 0.33641 0.33641 0.99075 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.66359 0.66359 0.00925 1.00000
  Dy1 Dy 0.24503 0.24503 0.26491 1.00000
  Dy2 Dy 0.24746 0.75014 0.25227 1.00000
  Dy3 Dy 0.75014 0.75014 0.25227 1.00000
  Dy4 Dy 0.75014 0.24746 0.25227 1.00000
  Dy5 Dy 0.75497 0.75497 0.73509 1.00000
  Dy6 Dy 0.75254 0.24986 0.74773 1.00000
  Dy7 Dy 0.24986 0.24986 0.74773 1.00000
  Dy8 Dy 0.24986 0.75254 0.74773 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
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