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Tb5(YEr)2

Alexandria ALEX

Alex-ID: agm009643422 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(YEr)2
Alex-ID
agm009643422
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.94
ų
Cell a
9.3971
Å
Cell b
9.3971
Å
Cell c
10.6418
Å
α angle
55.64
°
β angle
55.64
°
γ angle
21.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(YEr)2
Tb
5.00 · 55.6%
Y
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-45.0420
eV
Raw total energy
-45.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Tb3(YEr2)2 Tb5Y Y5Er

Computed at

2024-05-28 02:21:41.324686

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: agm009643422).

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 agm009643422
data_agm009643422
_cell_length_a     9.39710
_cell_length_b     9.39710
_cell_length_c     10.64179
_cell_angle_alpha  55.63875
_cell_angle_beta   55.63875
_cell_angle_gamma  21.74758
_cell_volume       284.93677
_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 0.33329 0.33329 0.00115 1.00000
  Tb2 Tb 0.66671 0.66671 0.99885 1.00000
  Tb3 Tb 0.22159 0.22159 0.66594 1.00000
  Tb4 Tb 0.77841 0.77841 0.33406 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.11068 0.11068 0.33416 1.00000
  Y2 Y 0.88932 0.88932 0.66584 1.00000
  Er1 Er 0.44443 0.44443 0.33289 1.00000
  Er2 Er 0.55557 0.55557 0.66711 1.00000
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