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Tb5(SmEr)2

Alexandria ALEX

Alex-ID: agm009997348 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(SmEr)2
Alex-ID
agm009997348
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.59
ų
Cell a
7.9513
Å
Cell b
7.9513
Å
Cell c
10.7127
Å
α angle
77.05
°
β angle
77.05
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(SmEr)2
Tb
5.00 · 55.6%
Sm
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-41.5998
eV
Raw total energy
-41.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2024-05-15 15:59:36.032270

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: agm009997348).

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 agm009997348
data_agm009997348
_cell_length_a     7.95130
_cell_length_b     7.95130
_cell_length_c     10.71269
_cell_angle_alpha  77.04501
_cell_angle_beta   77.04501
_cell_angle_gamma  25.86959
_cell_volume       287.59402
_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 0.99979 0.99979 0.66887 1.00000
  Tb2 Tb 0.00021 0.00021 0.33113 1.00000
  Tb3 Tb 0.66676 0.66676 0.78051 1.00000
  Tb4 Tb 0.33324 0.33324 0.21949 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66645 0.66645 0.44321 1.00000
  Sm2 Sm 0.33355 0.33355 0.55679 1.00000
  Er1 Er 0.66672 0.66672 0.10967 1.00000
  Er2 Er 0.33328 0.33328 0.89033 1.00000
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