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Tb4Dy5Y3

Alexandria ALEX

Alex-ID: agm005695451 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Dy5Y3
Alex-ID
agm005695451
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
381.09
ų
Cell a
7.1139
Å
Cell b
11.2427
Å
Cell c
12.8158
Å
α angle
151.29
°
β angle
56.33
°
γ angle
129.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy5Y3
Tb
4.00 · 33.3%
Dy
5.00 · 41.7%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-60.7058
eV
Raw total energy
-60.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
15.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2023-06-29 13:41:26.777076

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: agm005695451).

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 agm005695451
data_agm005695451
_cell_length_a     7.11388
_cell_length_b     11.24267
_cell_length_c     12.81582
_cell_angle_alpha  151.28877
_cell_angle_beta   56.32942
_cell_angle_gamma  129.29011
_cell_volume       381.09440
_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 0.91680 0.83407 0.66763 1.00000
  Tb2 Tb 0.83218 0.66535 0.83337 1.00000
  Tb3 Tb 0.16782 0.33465 0.16663 1.00000
  Tb4 Tb 0.08320 0.16593 0.33237 1.00000
  Dy1 Dy 0.33198 0.66708 0.83451 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.75022 0.50131 0.00073 1.00000
  Dy4 Dy 0.24978 0.49869 0.99927 1.00000
  Dy5 Dy 0.66802 0.33292 0.16549 1.00000
  Y1 Y 0.58367 0.16735 0.33331 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.41633 0.83265 0.66669 1.00000
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