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Sm3ThIn2

Alexandria ALEX

Alex-ID: agm034251881 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm3ThIn2
Alex-ID
agm034251881
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
363.07
ų
Cell a
6.7799
Å
Cell b
5.1587
Å
Cell c
10.3833
Å
α angle
90.00
°
β angle
88.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ThIn2
Sm
6.00 · 50.0%
Th
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-57.4815
eV
Raw total energy
-57.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2359_spg13

Decomposition

Sm2In Th SmIn

Computed at

2025-04-14 01:57:34

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: agm034251881).

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 agm034251881
data_agm034251881
_cell_length_a     6.77986
_cell_length_b     5.15873
_cell_length_c     10.38330
_cell_angle_alpha  90.00000
_cell_angle_beta   88.74900
_cell_angle_gamma  90.00000
_cell_volume       363.07384
_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
  Sm1 Sm 0.82562 0.75000 0.93884 1.00000
  Sm2 Sm 0.17438 0.25000 0.06116 1.00000
  Sm3 Sm 0.43474 0.75000 0.20819 1.00000
  Sm4 Sm 0.56526 0.25000 0.79181 1.00000
  Sm5 Sm 0.66618 0.25000 0.44106 1.00000
  Sm6 Sm 0.33382 0.75000 0.55894 1.00000
  Th1 Th 0.07065 0.25000 0.70820 1.00000
  Th2 Th 0.92935 0.75000 0.29180 1.00000
  In1 In 0.69911 0.25000 0.11763 1.00000
  In2 In 0.30089 0.75000 0.88237 1.00000
  In3 In 0.80707 0.75000 0.61872 1.00000
  In4 In 0.19293 0.25000 0.38128 1.00000
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