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Tb2Sm3In2

Alexandria ALEX

Alex-ID: agm003306103 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm3In2
Alex-ID
agm003306103
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.02
ų
Cell a
3.5160
Å
Cell b
8.0253
Å
Cell c
8.6919
Å
α angle
117.89
°
β angle
101.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3In2
Tb
2.00 · 28.6%
Sm
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-0.1171
eV/atom
Corrected total energy
-29.7940
eV
Raw total energy
-29.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

TbSm5In2 Sm2In Tb2In

Computed at

2022-02-03 16:28:50.812509

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: agm003306103).

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 agm003306103
data_agm003306103
_cell_length_a     3.51603
_cell_length_b     8.02527
_cell_length_c     8.69190
_cell_angle_alpha  117.88782
_cell_angle_beta   101.66911
_cell_angle_gamma  90.00000
_cell_volume       211.02478
_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 0.86883 0.70913 0.73766 1.00000
  Tb2 Tb 0.13117 0.29087 0.26234 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.21028 0.79202 0.42055 1.00000
  Sm3 Sm 0.78972 0.20798 0.57945 1.00000
  In1 In 0.56666 0.89837 0.13331 1.00000
  In2 In 0.43334 0.10163 0.86669 1.00000
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