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Tb2Dy2Er3

Alexandria ALEX

Alex-ID: agm017384202 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Dy2Er3
Alex-ID
agm017384202
Elements
3
Sites
7
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
217.14
ų
Cell a
3.5539
Å
Cell b
3.5539
Å
Cell c
19.8509
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Er3
Tb
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-32.1198
eV
Raw total energy
-32.1198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1825_spg2

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2025-05-09 02:21:34

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: agm017384202).

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 agm017384202
data_agm017384202
_cell_length_a     3.55392
_cell_length_b     3.55392
_cell_length_c     19.85087
_cell_angle_alpha  90.01320
_cell_angle_beta   89.98685
_cell_angle_gamma  119.99706
_cell_volume       217.13915
_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 0.99841 0.00159 0.78309 1.00000
  Tb2 Tb 0.99873 0.00127 0.21693 1.00000
  Dy1 Dy 0.66558 0.33442 0.07197 1.00000
  Dy2 Dy 0.33225 0.66775 0.92804 1.00000
  Er1 Er 0.66481 0.33519 0.35885 1.00000
  Er2 Er 0.33161 0.66839 0.64113 1.00000
  Er3 Er 0.99798 0.00202 0.49999 1.00000
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