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Tb2(YEr)5

Alexandria ALEX

Alex-ID: agm003373655 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(YEr)5
Alex-ID
agm003373655
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.05
ų
Cell a
5.5945
Å
Cell b
8.9521
Å
Cell c
9.6497
Å
α angle
122.61
°
β angle
90.00
°
γ angle
108.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(YEr)5
Tb
2.00 · 16.7%
Y
5.00 · 41.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-63.5744
eV
Raw total energy
-63.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
23.4981
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2022-02-08 22:40:06.029555

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: agm003373655).

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 agm003373655
data_agm003373655
_cell_length_a     5.59451
_cell_length_b     8.95206
_cell_length_c     9.64968
_cell_angle_alpha  122.61090
_cell_angle_beta   90.00000
_cell_angle_gamma  108.20820
_cell_volume       378.04517
_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 0.12488 0.24976 0.79338 1.00000
  Tb2 Tb 0.87512 0.75024 0.20662 1.00000
  Y1 Y 0.12489 0.24979 0.45991 1.00000
  Y2 Y 0.74990 0.49980 0.74944 1.00000
  Y3 Y 0.25010 0.50020 0.25056 1.00000
  Y4 Y 0.87511 0.75021 0.54009 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.62464 0.24928 0.95595 1.00000
  Er3 Er 0.62426 0.24852 0.28900 1.00000
  Er4 Er 0.37574 0.75148 0.71100 1.00000
  Er5 Er 0.37536 0.75072 0.04405 1.00000
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