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TbDy2(YEr)2

Alexandria ALEX

Alex-ID: agm016445348 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbDy2(YEr)2
Alex-ID
agm016445348
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.01
ų
Cell a
3.5556
Å
Cell b
3.5556
Å
Cell c
20.1794
Å
α angle
95.12
°
β angle
84.88
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2(YEr)2
Tb
1.00 · 14.3%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-35.7906
eV
Raw total energy
-35.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6264
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

TbDy5 Tb2DyEr6 Y5Er Tb5Dy

Computed at

2025-05-24 12:38:05

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: agm016445348).

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 agm016445348
data_agm016445348
_cell_length_a     3.55558
_cell_length_b     3.55558
_cell_length_c     20.17938
_cell_angle_alpha  95.12311
_cell_angle_beta   84.87689
_cell_angle_gamma  119.88418
_cell_volume       220.00954
_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 0.00027 0.99973 0.50007 1.00000
  Dy1 Dy 0.23590 0.76410 0.78474 1.00000
  Dy2 Dy 0.76442 0.23558 0.21524 1.00000
  Y1 Y 0.14547 0.85453 0.07176 1.00000
  Y2 Y 0.85530 0.14470 0.92816 1.00000
  Er1 Er 0.38220 0.61780 0.35737 1.00000
  Er2 Er 0.61828 0.38172 0.64265 1.00000
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