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Tb5Dy3Re

Alexandria ALEX

Alex-ID: agm072594947 · Space group: P1 (#1)

Basic Information

Formula
Tb5Dy3Re
Alex-ID
agm072594947
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
265.89
ų
Cell a
6.4718
Å
Cell b
6.4689
Å
Cell c
6.4679
Å
α angle
96.08
°
β angle
96.02
°
γ angle
96.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy3Re
Tb
5.00 · 55.6%
Dy
3.00 · 33.3%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0479
eV/atom
Corrected total energy
-48.9897
eV
Raw total energy
-48.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7410
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C5_347_spg8

Decomposition

TbDy5 Tb5Dy DyRe2

Computed at

2024-09-25 23:03:31.143659

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: agm072594947).

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 agm072594947
data_agm072594947
_cell_length_a     6.47183
_cell_length_b     6.46886
_cell_length_c     6.46789
_cell_angle_alpha  96.07661
_cell_angle_beta   96.01924
_cell_angle_gamma  96.08577
_cell_volume       265.88966
_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 0.80184 0.46078 0.46670 1.00000
  Tb2 Tb 0.72806 0.64380 0.96139 1.00000
  Tb3 Tb 0.23877 0.58599 0.15989 1.00000
  Tb4 Tb 0.92619 0.15373 0.90411 1.00000
  Tb5 Tb 0.42091 0.08103 0.08602 1.00000
  Dy1 Dy 0.29634 0.38809 0.64957 1.00000
  Dy2 Dy 0.49398 0.89787 0.59098 1.00000
  Dy3 Dy 0.98515 0.95587 0.39458 1.00000
  Re1 Re 0.11174 0.77066 0.77624 1.00000
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