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Sm4ZnIn2

Alexandria ALEX

Alex-ID: agm005992823 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm4ZnIn2
Alex-ID
agm005992823
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.61
ų
Cell a
5.3054
Å
Cell b
5.3054
Å
Cell c
9.1282
Å
α angle
73.11
°
β angle
73.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ZnIn2
Sm
4.00 · 57.1%
Zn
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.2694
eV/atom
Corrected total energy
-27.5972
eV
Raw total energy
-27.5972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
8.5546
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sm3ZnIn Sm3ZnIn2 Sm2In

Computed at

2023-10-16 13:33:20

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: agm005992823).

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 agm005992823
data_agm005992823
_cell_length_a     5.30543
_cell_length_b     5.30543
_cell_length_c     9.12816
_cell_angle_alpha  73.10565
_cell_angle_beta   73.10565
_cell_angle_gamma  59.99999
_cell_volume       209.61107
_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 0.87451 0.87451 0.37646 1.00000
  Sm2 Sm 0.12549 0.12549 0.62354 1.00000
  Sm3 Sm 0.62349 0.62349 0.12952 1.00000
  Sm4 Sm 0.37651 0.37651 0.87048 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74928 0.74928 0.75216 1.00000
  In2 In 0.25072 0.25072 0.24784 1.00000
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