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Tb4Dy2Y

Alexandria ALEX

Alex-ID: agm017100112 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Dy2Y
Alex-ID
agm017100112
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.72
ų
Cell a
3.5520
Å
Cell b
3.5520
Å
Cell c
17.8313
Å
α angle
84.28
°
β angle
95.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy2Y
Tb
4.00 · 57.1%
Dy
2.00 · 28.6%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-34.0658
eV
Raw total energy
-34.0658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4789
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-04-22 21:36:20

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: agm017100112).

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 agm017100112
data_agm017100112
_cell_length_a     3.55201
_cell_length_b     3.55201
_cell_length_c     17.83133
_cell_angle_alpha  84.27555
_cell_angle_beta   95.72445
_cell_angle_gamma  90.00290
_cell_volume       222.72461
_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 0.28538 0.71462 0.07129 1.00000
  Tb2 Tb 0.71462 0.28538 0.92871 1.00000
  Tb3 Tb 0.42736 0.57264 0.35590 1.00000
  Tb4 Tb 0.57264 0.42736 0.64410 1.00000
  Dy1 Dy 0.14376 0.85624 0.78619 1.00000
  Dy2 Dy 0.85624 0.14376 0.21381 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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