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Tb3Dy5Th2

Alexandria ALEX

Alex-ID: agm005604295 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb3Dy5Th2
Alex-ID
agm005604295
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
655.87
ų
Cell a
8.9645
Å
Cell b
8.9606
Å
Cell c
11.1425
Å
α angle
121.11
°
β angle
121.12
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy5Th2
Tb
6.00 · 30.0%
Dy
10.00 · 50.0%
Th
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2254
eV/atom
Formation energy
0.2162
eV/atom
Corrected total energy
-99.1972
eV
Raw total energy
-99.1972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
30.2285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb3Dy3Th2 TbDy5 DyTh

Computed at

2023-06-25 14:23:15.719696

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: agm005604295).

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 agm005604295
data_agm005604295
_cell_length_a     8.96453
_cell_length_b     8.96058
_cell_length_c     11.14249
_cell_angle_alpha  121.10901
_cell_angle_beta   121.11750
_cell_angle_gamma  73.45137
_cell_volume       655.86592
_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 0.21934 0.96934 0.93868 1.00000
  Tb2 Tb 0.78066 0.03066 0.06132 1.00000
  Tb3 Tb 0.73054 0.48057 0.25091 1.00000
  Tb4 Tb 0.26946 0.51943 0.74909 1.00000
  Tb5 Tb 0.02037 0.77034 0.25091 1.00000
  Tb6 Tb 0.97963 0.22966 0.74909 1.00000
  Dy1 Dy 0.27895 0.52895 0.05790 1.00000
  Dy2 Dy 0.72105 0.47105 0.94210 1.00000
  Dy3 Dy 0.02936 0.77936 0.55871 1.00000
  Dy4 Dy 0.53161 0.28161 0.56322 1.00000
  Dy5 Dy 0.97064 0.22064 0.44129 1.00000
  Dy6 Dy 0.46839 0.71839 0.43678 1.00000
  Dy7 Dy 0.87478 0.62119 0.74655 1.00000
  Dy8 Dy 0.12522 0.37881 0.25345 1.00000
  Dy9 Dy 0.37176 0.12536 0.74655 1.00000
  Dy10 Dy 0.62824 0.87464 0.25345 1.00000
  Th1 Th 0.76138 0.01115 0.74890 1.00000
  Th2 Th 0.23862 0.98885 0.25110 1.00000
  Th3 Th 0.48752 0.73775 0.74890 1.00000
  Th4 Th 0.51248 0.26225 0.25110 1.00000
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