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Tb2Dy4Th

Alexandria ALEX

Alex-ID: agm005863201 · Space group: R3m (#160)

Basic Information

Formula
Tb2Dy4Th
Alex-ID
agm005863201
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
223.80
ų
Cell a
3.5892
Å
Cell b
3.5893
Å
Cell c
20.1669
Å
α angle
95.13
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy4Th
Tb
2.00 · 28.6%
Dy
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-34.9365
eV
Raw total energy
-34.9365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
11.9397
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_3339_spg156

Decomposition

Tb3Dy3Th2 TbDy5

Computed at

2023-10-19 19:46:43

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: agm005863201).

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 agm005863201
data_agm005863201
_cell_length_a     3.58923
_cell_length_b     3.58925
_cell_length_c     20.16694
_cell_angle_alpha  95.12726
_cell_angle_beta   89.99999
_cell_angle_gamma  119.99977
_cell_volume       223.79615
_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 0.61925 0.23851 0.09559 1.00000
  Tb2 Tb 0.71405 0.42810 0.37998 1.00000
  Dy1 Dy 0.90504 0.81008 0.95325 1.00000
  Dy2 Dy 0.42852 0.85704 0.52290 1.00000
  Dy3 Dy 0.00010 0.00020 0.23762 1.00000
  Dy4 Dy 0.52457 0.04915 0.81129 1.00000
  Th1 Th 0.80987 0.61973 0.66736 1.00000
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