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TbDy7Y4

Alexandria ALEX

Alex-ID: agm061116396 · Space group: P-1 (#2)

Basic Information

Formula
TbDy7Y4
Alex-ID
agm061116396
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
381.83
ų
Cell a
6.1998
Å
Cell b
7.1712
Å
Cell c
8.8330
Å
α angle
90.00
°
β angle
76.48
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy7Y4
Tb
1.00 · 8.3%
Dy
7.00 · 58.3%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-62.6973
eV
Raw total energy
-62.6973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
16.9197
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

Dy5Y DyY5 TbDy5

Computed at

2024-12-04 17:23:30

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: agm061116396).

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 agm061116396
data_agm061116396
_cell_length_a     6.19982
_cell_length_b     7.17116
_cell_length_c     8.83303
_cell_angle_alpha  89.99703
_cell_angle_beta   76.47874
_cell_angle_gamma  89.99131
_cell_volume       381.83105
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50095 0.25054 0.00101 1.00000
  Dy2 Dy 0.49905 0.74946 0.99899 1.00000
  Dy3 Dy 0.72350 0.25124 0.33336 1.00000
  Dy4 Dy 0.27650 0.74876 0.66664 1.00000
  Dy5 Dy 0.22144 0.50014 0.33374 1.00000
  Dy6 Dy 0.00000 0.50000 0.00000 1.00000
  Dy7 Dy 0.77856 0.49986 0.66626 1.00000
  Y1 Y 0.27938 0.25066 0.66588 1.00000
  Y2 Y 0.72062 0.74934 0.33412 1.00000
  Y3 Y 0.22266 0.00008 0.33359 1.00000
  Y4 Y 0.77734 0.99992 0.66641 1.00000
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