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TbY5Er2

Alexandria ALEX

Alex-ID: agm044166650 · Space group: Fmm2 (#42)

Basic Information

Formula
TbY5Er2
Alex-ID
agm044166650
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
257.58
ų
Cell a
8.4490
Å
Cell b
7.2613
Å
Cell c
6.7086
Å
α angle
74.31
°
β angle
55.83
°
γ angle
49.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY5Er2
Tb
1.00 · 12.5%
Y
5.00 · 62.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-46.0593
eV
Raw total energy
-46.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
14.5377
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

Tb3(YEr2)2 Tb5Y Y5Er

Computed at

2025-07-01 13:33:18

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: agm044166650).

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 agm044166650
data_agm044166650
_cell_length_a     8.44896
_cell_length_b     7.26133
_cell_length_c     6.70864
_cell_angle_alpha  74.30979
_cell_angle_beta   55.83361
_cell_angle_gamma  49.85659
_cell_volume       257.57810
_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 0.26397 0.26397 0.73603 1.00000
  Y1 Y 0.18098 0.18098 0.31902 1.00000
  Y2 Y 0.26273 0.76334 0.73727 1.00000
  Y3 Y 0.76334 0.26273 0.23666 1.00000
  Y4 Y 0.68098 0.68098 0.81902 1.00000
  Y5 Y 0.76403 0.76403 0.23597 1.00000
  Er1 Er 0.67944 0.18087 0.81913 1.00000
  Er2 Er 0.18087 0.67944 0.32056 1.00000
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