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Sm2Zn2In3

Alexandria ALEX

Alex-ID: agm009697654 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Zn2In3
Alex-ID
agm009697654
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.36
ų
Cell a
6.0008
Å
Cell b
6.0008
Å
Cell c
6.8336
Å
α angle
79.60
°
β angle
79.60
°
γ angle
43.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn2In3
Sm
2.00 · 28.6%
Zn
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.3663
eV/atom
Corrected total energy
-22.8764
eV
Raw total energy
-22.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Sm13Zn58 SmZnIn SmIn3

Computed at

2024-04-06 15:00:17

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: agm009697654).

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 agm009697654
data_agm009697654
_cell_length_a     6.00083
_cell_length_b     6.00083
_cell_length_c     6.83355
_cell_angle_alpha  79.59894
_cell_angle_beta   79.59894
_cell_angle_gamma  43.89871
_cell_volume       167.36216
_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 0.62145 0.62145 0.16455 1.00000
  Sm2 Sm 0.37855 0.37855 0.83545 1.00000
  Zn1 Zn 0.09070 0.09070 0.85719 1.00000
  Zn2 Zn 0.90930 0.90930 0.14281 1.00000
  In1 In 0.30304 0.30304 0.34647 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.69696 0.69696 0.65353 1.00000
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