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Tb3CeDy6

Alexandria ALEX

Alex-ID: agm005997434 · Space group: C2/m (#12)

Basic Information

Formula
Tb3CeDy6
Alex-ID
agm005997434
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.38
ų
Cell a
6.4750
Å
Cell b
7.7973
Å
Cell c
8.3092
Å
α angle
94.19
°
β angle
67.07
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CeDy6
Tb
3.00 · 30.0%
Ce
1.00 · 10.0%
Dy
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
0.3527
eV/atom
Corrected total energy
-43.9260
eV
Raw total energy
-43.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.1209
Total magnetisation
1.7929
μB

Additional Information

Prototype ID

AB3C6_427_spg12

Decomposition

Tb5Dy Ce TbDy5

Computed at

2023-09-13 21:38:45

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: agm005997434).

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 agm005997434
data_agm005997434
_cell_length_a     6.47503
_cell_length_b     7.79727
_cell_length_c     8.30915
_cell_angle_alpha  94.19344
_cell_angle_beta   67.06822
_cell_angle_gamma  65.46726
_cell_volume       337.37861
_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 0.22414 0.28223 0.26949 1.00000
  Tb2 Tb 0.77586 0.71777 0.73051 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.68444 0.81936 0.32610 1.00000
  Dy2 Dy 0.82991 0.18064 0.67390 1.00000
  Dy3 Dy 0.31556 0.18064 0.67390 1.00000
  Dy4 Dy 0.17009 0.81936 0.32610 1.00000
  Dy5 Dy 0.74232 0.46702 0.04833 1.00000
  Dy6 Dy 0.25768 0.53298 0.95167 1.00000
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