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Tb4Dy3Th

Alexandria ALEX

Alex-ID: agm003552736 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Tb4Dy3Th
Alex-ID
agm003552736
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
516.37
ų
Cell a
6.2547
Å
Cell b
7.2412
Å
Cell c
11.4009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy3Th
Tb
8.00 · 50.0%
Dy
6.00 · 37.5%
Th
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-79.0450
eV
Raw total energy
-79.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
28.5314
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Tb3Dy3Th2 TbDy5 Tb5Dy

Computed at

2022-03-23 04:43:53.820296

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: agm003552736).

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 agm003552736
data_agm003552736
_cell_length_a     6.25472
_cell_length_b     7.24123
_cell_length_c     11.40087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.36655
_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 0.14519 0.87312 0.00000 1.00000
  Tb2 Tb 0.64740 0.13023 0.00000 1.00000
  Tb3 Tb 0.98755 0.12720 0.24921 1.00000
  Tb4 Tb 0.48755 0.87280 0.25079 1.00000
  Tb5 Tb 0.14740 0.86977 0.50000 1.00000
  Tb6 Tb 0.64519 0.12688 0.50000 1.00000
  Tb7 Tb 0.48755 0.87280 0.74921 1.00000
  Tb8 Tb 0.98755 0.12720 0.75079 1.00000
  Dy1 Dy 0.64764 0.62155 0.00000 1.00000
  Dy2 Dy 0.97562 0.62146 0.24938 1.00000
  Dy3 Dy 0.47562 0.37854 0.25062 1.00000
  Dy4 Dy 0.14764 0.37845 0.50000 1.00000
  Dy5 Dy 0.47562 0.37854 0.74938 1.00000
  Dy6 Dy 0.97562 0.62146 0.75062 1.00000
  Th1 Th 0.14871 0.37686 0.00000 1.00000
  Th2 Th 0.64871 0.62314 0.50000 1.00000
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