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Tb5Sm5In2

Alexandria ALEX

Alex-ID: agm003374732 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Sm5In2
Alex-ID
agm003374732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.43
ų
Cell a
5.4935
Å
Cell b
6.6451
Å
Cell c
11.8933
Å
α angle
106.99
°
β angle
90.00
°
γ angle
114.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm5In2
Tb
5.00 · 41.7%
Sm
5.00 · 41.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-53.5625
eV
Raw total energy
-53.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
15.4170
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

TbSm5In2 Tb5Sm Tb2In

Computed at

2022-02-08 18:28:31.109401

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: agm003374732).

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 agm003374732
data_agm003374732
_cell_length_a     5.49347
_cell_length_b     6.64509
_cell_length_c     11.89331
_cell_angle_alpha  106.98742
_cell_angle_beta   90.00000
_cell_angle_gamma  114.41535
_cell_volume       374.43270
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.69948 0.39895 0.03955 1.00000
  Tb3 Tb 0.54585 0.09171 0.22742 1.00000
  Tb4 Tb 0.45415 0.90829 0.77258 1.00000
  Tb5 Tb 0.30052 0.60105 0.96045 1.00000
  Sm1 Sm 0.18342 0.36684 0.52801 1.00000
  Sm2 Sm 0.74949 0.49898 0.75012 1.00000
  Sm3 Sm 0.25051 0.50102 0.24988 1.00000
  Sm4 Sm 0.81658 0.63316 0.47199 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.05871 0.11743 0.72812 1.00000
  In2 In 0.94129 0.88257 0.27188 1.00000
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