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Tb2Sm(DyEr2)2

Alexandria ALEX

Alex-ID: agm024702788 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(DyEr2)2
Alex-ID
agm024702788
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.45
ų
Cell a
9.4363
Å
Cell b
9.4363
Å
Cell c
8.7884
Å
α angle
76.42
°
β angle
103.58
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(DyEr2)2
Tb
2.00 · 22.2%
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-41.4962
eV
Raw total energy
-41.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

Tb2SmEr6 Tb(SmDy3)2 TbEr2

Computed at

2025-02-26 03:40:56

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: agm024702788).

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 agm024702788
data_agm024702788
_cell_length_a     9.43633
_cell_length_b     9.43633
_cell_length_c     8.78840
_cell_angle_alpha  76.42469
_cell_angle_beta   103.57531
_cell_angle_gamma  158.17877
_cell_volume       282.45237
_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 0.33255 0.66745 0.99901 1.00000
  Tb2 Tb 0.66745 0.33255 0.00099 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.92548 0.07452 0.33504 1.00000
  Dy2 Dy 0.07452 0.92548 0.66496 1.00000
  Er1 Er 0.74070 0.25930 0.66445 1.00000
  Er2 Er 0.25930 0.74070 0.33555 1.00000
  Er3 Er 0.59327 0.40673 0.33523 1.00000
  Er4 Er 0.40673 0.59327 0.66477 1.00000
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