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Tb6Y2Er3

Alexandria ALEX

Alex-ID: agm003347686 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb6Y2Er3
Alex-ID
agm003347686
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
368.69
ų
Cell a
4.7039
Å
Cell b
4.7039
Å
Cell c
16.9917
Å
α angle
97.96
°
β angle
97.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y2Er3
Tb
6.00 · 54.5%
Y
2.00 · 18.2%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3003
eV/atom
Formation energy
0.2952
eV/atom
Corrected total energy
-51.1609
eV
Raw total energy
-51.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4083
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

Tb5Er4 Tb3(YEr2)2 Tb5Y

Computed at

2022-02-02 20:02:29.437594

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: agm003347686).

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 agm003347686
data_agm003347686
_cell_length_a     4.70388
_cell_length_b     4.70388
_cell_length_c     16.99169
_cell_angle_alpha  97.95626
_cell_angle_beta   97.95626
_cell_angle_gamma  90.00000
_cell_volume       368.69304
_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 0.12217 0.62217 0.24434 1.00000
  Tb2 Tb 0.62217 0.12217 0.24434 1.00000
  Tb3 Tb 0.87783 0.37783 0.75566 1.00000
  Tb4 Tb 0.37783 0.87783 0.75566 1.00000
  Tb5 Tb 0.69806 0.69806 0.39613 1.00000
  Tb6 Tb 0.30194 0.30194 0.60387 1.00000
  Y1 Y 0.45399 0.45399 0.90797 1.00000
  Y2 Y 0.54601 0.54601 0.09203 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.80060 0.80060 0.60121 1.00000
  Er3 Er 0.19940 0.19940 0.39879 1.00000
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