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Tb5Dy3Th2

Alexandria ALEX

Alex-ID: agm005604306 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Dy3Th2
Alex-ID
agm005604306
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
658.55
ų
Cell a
8.9705
Å
Cell b
8.9744
Å
Cell c
11.1590
Å
α angle
121.10
°
β angle
121.09
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy3Th2
Tb
10.00 · 50.0%
Dy
6.00 · 30.0%
Th
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2241
eV/atom
Formation energy
0.2151
eV/atom
Corrected total energy
-99.3339
eV
Raw total energy
-99.3339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
30.4737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb3Dy3Th2 TbDyTh2 Tb5Dy

Computed at

2023-06-25 14:36:23.212457

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: agm005604306).

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 agm005604306
data_agm005604306
_cell_length_a     8.97048
_cell_length_b     8.97441
_cell_length_c     11.15900
_cell_angle_alpha  121.09838
_cell_angle_beta   121.08993
_cell_angle_gamma  73.46480
_cell_volume       658.55185
_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 0.27938 0.52938 0.05875 1.00000
  Tb2 Tb 0.72062 0.47062 0.94125 1.00000
  Tb3 Tb 0.02874 0.77874 0.55747 1.00000
  Tb4 Tb 0.53087 0.28087 0.56174 1.00000
  Tb5 Tb 0.97126 0.22126 0.44253 1.00000
  Tb6 Tb 0.46913 0.71913 0.43826 1.00000
  Tb7 Tb 0.87862 0.62526 0.75394 1.00000
  Tb8 Tb 0.12138 0.37474 0.24606 1.00000
  Tb9 Tb 0.37532 0.12868 0.75394 1.00000
  Tb10 Tb 0.62468 0.87132 0.24606 1.00000
  Dy1 Dy 0.21817 0.96817 0.93635 1.00000
  Dy2 Dy 0.78183 0.03183 0.06365 1.00000
  Dy3 Dy 0.72952 0.47920 0.24884 1.00000
  Dy4 Dy 0.27048 0.52080 0.75116 1.00000
  Dy5 Dy 0.01933 0.76965 0.24885 1.00000
  Dy6 Dy 0.98067 0.23035 0.75115 1.00000
  Th1 Th 0.76188 0.01164 0.75104 1.00000
  Th2 Th 0.23812 0.98836 0.24896 1.00000
  Th3 Th 0.48916 0.73940 0.75104 1.00000
  Th4 Th 0.51084 0.26060 0.24896 1.00000
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