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TbY3Er

Alexandria ALEX

Alex-ID: agm014432010 · Space group: P-1 (#2)

Basic Information

Formula
TbY3Er
Alex-ID
agm014432010
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.85
ų
Cell a
6.2935
Å
Cell b
6.7174
Å
Cell c
9.6102
Å
α angle
65.83
°
β angle
70.91
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Er
Tb
2.00 · 20.0%
Y
6.00 · 60.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-57.1503
eV
Raw total energy
-57.1503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.1769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_51_spg2

Decomposition

Tb3(YEr2)2 Tb5Y Y5Er

Computed at

2025-03-24 13:10:47

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: agm014432010).

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 agm014432010
data_agm014432010
_cell_length_a     6.29352
_cell_length_b     6.71738
_cell_length_c     9.61017
_cell_angle_alpha  65.83011
_cell_angle_beta   70.90748
_cell_angle_gamma  62.07178
_cell_volume       322.84550
_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 0.26432 0.75078 0.54929 1.00000
  Tb2 Tb 0.73568 0.24922 0.45071 1.00000
  Y1 Y 0.46799 0.74918 0.15129 1.00000
  Y2 Y 0.06685 0.75167 0.94922 1.00000
  Y3 Y 0.66631 0.74956 0.74887 1.00000
  Y4 Y 0.53201 0.25082 0.84871 1.00000
  Y5 Y 0.93315 0.24833 0.05078 1.00000
  Y6 Y 0.33369 0.25044 0.25113 1.00000
  Er1 Er 0.86569 0.74880 0.35122 1.00000
  Er2 Er 0.13431 0.25120 0.64878 1.00000
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