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Tb3Dy5Y4

Alexandria ALEX

Alex-ID: agm026797232 · Space group: P-1 (#2)

Basic Information

Formula
Tb3Dy5Y4
Alex-ID
agm026797232
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.76
ų
Cell a
6.2046
Å
Cell b
7.1758
Å
Cell c
8.8412
Å
α angle
90.02
°
β angle
76.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy5Y4
Tb
3.00 · 25.0%
Dy
5.00 · 41.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-62.7645
eV
Raw total energy
-62.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
16.9187
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C5_155_spg2

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2024-12-04 17:21:33

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: agm026797232).

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 agm026797232
data_agm026797232
_cell_length_a     6.20461
_cell_length_b     7.17583
_cell_length_c     8.84123
_cell_angle_alpha  90.01805
_cell_angle_beta   76.49970
_cell_angle_gamma  89.99675
_cell_volume       382.76313
_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 0.50082 0.74942 0.50109 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.49918 0.25058 0.49891 1.00000
  Dy1 Dy 0.22103 0.50013 0.83401 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.72312 0.74891 0.83343 1.00000
  Dy4 Dy 0.27688 0.25109 0.16657 1.00000
  Dy5 Dy 0.77897 0.49987 0.16599 1.00000
  Y1 Y 0.22233 0.00021 0.83384 1.00000
  Y2 Y 0.72042 0.25081 0.83411 1.00000
  Y3 Y 0.27958 0.74919 0.16589 1.00000
  Y4 Y 0.77767 0.99979 0.16616 1.00000
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