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Tb2Sm(YEr)2

Alexandria ALEX

Alex-ID: agm004548165 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(YEr)2
Alex-ID
agm004548165
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.06
ų
Cell a
5.0274
Å
Cell b
6.1705
Å
Cell c
14.6939
Å
α angle
140.45
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(YEr)2
Tb
2.00 · 28.6%
Sm
1.00 · 14.3%
Y
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-35.8833
eV
Raw total energy
-35.8833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5430
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

Tb4SmEr Tb2SmEr6 Y5Er Tb(SmY3)2

Computed at

2022-06-23 05:03:03.982563

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: agm004548165).

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 agm004548165
data_agm004548165
_cell_length_a     5.02741
_cell_length_b     6.17054
_cell_length_c     14.69386
_cell_angle_alpha  140.45241
_cell_angle_beta   90.00000
_cell_angle_gamma  114.03987
_cell_volume       223.05856
_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 0.71615 0.43230 0.78793 1.00000
  Tb2 Tb 0.28385 0.56770 0.21207 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.85878 0.71756 0.64521 1.00000
  Y2 Y 0.14122 0.28244 0.35479 1.00000
  Er1 Er 0.42765 0.85531 0.06991 1.00000
  Er2 Er 0.57235 0.14469 0.93009 1.00000
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