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Tb5(Dy2Th)2

Alexandria ALEX

Alex-ID: agm005652146 · Space group: P2/m (#10)

Basic Information

Formula
Tb5(Dy2Th)2
Alex-ID
agm005652146
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
359.10
ų
Cell a
3.4872
Å
Cell b
8.7870
Å
Cell c
11.7509
Å
α angle
85.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Dy2Th)2
Tb
5.00 · 45.5%
Dy
4.00 · 36.4%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
0.1402
eV/atom
Corrected total energy
-54.8788
eV
Raw total energy
-54.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3684
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Tb3Dy3Th2 TbDy5 Tb5Dy

Computed at

2023-06-22 16:14:40.525414

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: agm005652146).

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 agm005652146
data_agm005652146
_cell_length_a     3.48724
_cell_length_b     8.78701
_cell_length_c     11.75088
_cell_angle_alpha  85.77068
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       359.09503
_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 1.00000 0.42785 0.28876 1.00000
  Tb2 Tb 0.00000 0.80416 0.16154 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 1.00000 0.19584 0.83846 1.00000
  Tb5 Tb 0.00000 0.57215 0.71124 1.00000
  Dy1 Dy 0.50000 0.30538 0.54537 1.00000
  Dy2 Dy 0.50000 0.84033 0.89240 1.00000
  Dy3 Dy 0.50000 0.69462 0.45463 1.00000
  Dy4 Dy 0.50000 0.15967 0.10760 1.00000
  Th1 Th 0.00000 0.96393 0.63426 1.00000
  Th2 Th 1.00000 0.03607 0.36574 1.00000
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