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Tb3Sm5Er

Alexandria ALEX

Alex-ID: agm005961343 · Space group: C2/c (#15)

Basic Information

Formula
Tb3Sm5Er
Alex-ID
agm005961343
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.90
ų
Cell a
12.1195
Å
Cell b
12.1195
Å
Cell c
11.5561
Å
α angle
43.93
°
β angle
43.93
°
γ angle
32.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm5Er
Tb
6.00 · 33.3%
Sm
10.00 · 55.6%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1735
eV/atom
Corrected total energy
-81.0321
eV
Raw total energy
-81.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
25.6382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_372_spg15

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2023-08-07 02:10:07.588541

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: agm005961343).

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 agm005961343
data_agm005961343
_cell_length_a     12.11949
_cell_length_b     12.11949
_cell_length_c     11.55610
_cell_angle_alpha  43.93253
_cell_angle_beta   43.93253
_cell_angle_gamma  32.28050
_cell_volume       599.90164
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.83975 0.63743 0.39298 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.16025 0.36257 0.60702 1.00000
  Tb5 Tb 0.63743 0.83975 0.89298 1.00000
  Tb6 Tb 0.36257 0.16025 0.10702 1.00000
  Sm1 Sm 0.31429 0.68571 0.75000 1.00000
  Sm2 Sm 0.07847 0.26675 0.00418 1.00000
  Sm3 Sm 0.39045 0.39048 0.16954 1.00000
  Sm4 Sm 0.92153 0.73325 0.99582 1.00000
  Sm5 Sm 0.60952 0.60955 0.33046 1.00000
  Sm6 Sm 0.68571 0.31429 0.25000 1.00000
  Sm7 Sm 0.26675 0.07847 0.50418 1.00000
  Sm8 Sm 0.73325 0.92153 0.49582 1.00000
  Sm9 Sm 0.39048 0.39045 0.66954 1.00000
  Sm10 Sm 0.60955 0.60952 0.83046 1.00000
  Er1 Er 0.76496 0.23504 0.75000 1.00000
  Er2 Er 0.23504 0.76496 0.25000 1.00000
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