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Tb6Ce2Dy3

Alexandria ALEX

Alex-ID: agm005597409 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Ce2Dy3
Alex-ID
agm005597409
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.12
ų
Cell a
3.5356
Å
Cell b
3.5356
Å
Cell c
31.8531
Å
α angle
86.82
°
β angle
86.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ce2Dy3
Tb
6.00 · 54.5%
Ce
2.00 · 18.2%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
0.0447
eV/atom
Corrected total energy
-52.9811
eV
Raw total energy
-52.9811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.8968
Total magnetisation
-1.2723
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

Tb5Dy Ce TbDy5

Computed at

2023-06-12 11:52:33.688584

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: agm005597409).

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 agm005597409
data_agm005597409
_cell_length_a     3.53556
_cell_length_b     3.53556
_cell_length_c     31.85305
_cell_angle_alpha  86.81856
_cell_angle_beta   86.81856
_cell_angle_gamma  60.00000
_cell_volume       344.11645
_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 0.90873 0.90873 0.27381 1.00000
  Tb2 Tb 0.09127 0.09127 0.72619 1.00000
  Tb3 Tb 0.81779 0.81779 0.54662 1.00000
  Tb4 Tb 0.18221 0.18221 0.45338 1.00000
  Tb5 Tb 0.63630 0.63630 0.09111 1.00000
  Tb6 Tb 0.36370 0.36370 0.90889 1.00000
  Ce1 Ce 0.54540 0.54540 0.36380 1.00000
  Ce2 Ce 0.45460 0.45460 0.63620 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.72729 0.72729 0.81814 1.00000
  Dy3 Dy 0.27271 0.27271 0.18186 1.00000
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