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Tb2Sm5Er2

Alexandria ALEX

Alex-ID: agm010054319 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm5Er2
Alex-ID
agm010054319
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.31
ų
Cell a
8.0129
Å
Cell b
8.0129
Å
Cell c
8.0276
Å
α angle
72.55
°
β angle
72.55
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Er2
Tb
2.00 · 22.2%
Sm
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-41.8178
eV
Raw total energy
-41.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4969
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_963_spg12

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2024-05-05 16:22:40.510893

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: agm010054319).

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 agm010054319
data_agm010054319
_cell_length_a     8.01285
_cell_length_b     8.01285
_cell_length_c     8.02764
_cell_angle_alpha  72.55343
_cell_angle_beta   72.55343
_cell_angle_gamma  36.85657
_cell_volume       293.31309
_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 0.55687 0.55687 0.16510 1.00000
  Tb2 Tb 0.44313 0.44313 0.83490 1.00000
  Sm1 Sm 0.88848 0.88848 0.16493 1.00000
  Sm2 Sm 0.11152 0.11152 0.83507 1.00000
  Sm3 Sm 0.66658 0.66658 0.50049 1.00000
  Sm4 Sm 0.33342 0.33342 0.49951 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.22205 0.22205 0.16528 1.00000
  Er2 Er 0.77795 0.77795 0.83472 1.00000
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