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TbDy3Y4

Alexandria ALEX

Alex-ID: agm046919972 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TbDy3Y4
Alex-ID
agm046919972
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
510.10
ų
Cell a
6.1861
Å
Cell b
7.1522
Å
Cell c
11.5290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Y4
Tb
2.00 · 12.5%
Dy
6.00 · 37.5%
Y
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-88.4836
eV
Raw total energy
-88.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
23.5738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1154_spg4

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-01-19 12:34:27

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: agm046919972).

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 agm046919972
data_agm046919972
_cell_length_a     6.18615
_cell_length_b     7.15223
_cell_length_c     11.52902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.09877
_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 0.16706 0.06062 0.00000 1.00000
  Tb2 Tb 0.83294 0.56062 0.50000 1.00000
  Dy1 Dy 0.66585 0.31068 0.00000 1.00000
  Dy2 Dy 0.49887 0.06080 0.75056 1.00000
  Dy3 Dy 0.50113 0.56080 0.74944 1.00000
  Dy4 Dy 0.33415 0.81068 0.50000 1.00000
  Dy5 Dy 0.50113 0.56080 0.25056 1.00000
  Dy6 Dy 0.49887 0.06080 0.24944 1.00000
  Y1 Y 0.66724 0.81051 0.00000 1.00000
  Y2 Y 0.16899 0.56026 0.00000 1.00000
  Y3 Y 0.00122 0.81050 0.74949 1.00000
  Y4 Y 0.99878 0.31050 0.75051 1.00000
  Y5 Y 0.83101 0.06026 0.50000 1.00000
  Y6 Y 0.33276 0.31051 0.50000 1.00000
  Y7 Y 0.99878 0.31050 0.24949 1.00000
  Y8 Y 0.00122 0.81050 0.25051 1.00000
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