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Tb3Ce9Dy2

Alexandria ALEX

Alex-ID: agm012525673 · Space group: P1 (#1)

Basic Information

Formula
Tb3Ce9Dy2
Alex-ID
agm012525673
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.07
ų
Cell a
7.7420
Å
Cell b
6.8707
Å
Cell c
9.1644
Å
α angle
67.74
°
β angle
64.47
°
γ angle
77.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce9Dy2
Tb
3.00 · 21.4%
Ce
9.00 · 64.3%
Dy
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-75.1398
eV
Raw total energy
-75.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
37.6999
Total magnetisation
1.0653
μB

Additional Information

Prototype ID

A2B3C9_1601_spg1

Decomposition

Tb5Dy Ce TbDy5

Computed at

2024-07-18 04:27:38.113235

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: agm012525673).

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 agm012525673
data_agm012525673
_cell_length_a     7.74199
_cell_length_b     6.87068
_cell_length_c     9.16443
_cell_angle_alpha  67.74125
_cell_angle_beta   64.47008
_cell_angle_gamma  77.13004
_cell_volume       406.07060
_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 0.72276 0.00568 0.10143 1.00000
  Tb2 Tb 0.27716 0.29405 0.24583 1.00000
  Tb3 Tb 0.00090 0.63618 0.68362 1.00000
  Ce1 Ce 0.84175 0.57256 0.40087 1.00000
  Ce2 Ce 0.14560 0.72154 0.95415 1.00000
  Ce3 Ce 0.14730 0.21595 0.95868 1.00000
  Ce4 Ce 0.00600 0.14621 0.67322 1.00000
  Ce5 Ce 0.84611 0.06830 0.39794 1.00000
  Ce6 Ce 0.56473 0.43567 0.80458 1.00000
  Ce7 Ce 0.72921 0.48895 0.11936 1.00000
  Ce8 Ce 0.43055 0.86425 0.54134 1.00000
  Ce9 Ce 0.43239 0.34392 0.53905 1.00000
  Dy1 Dy 0.27880 0.78380 0.25409 1.00000
  Dy2 Dy 0.57674 0.92293 0.82584 1.00000
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