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Sm5(ZnIn2)2

Alexandria ALEX

Alex-ID: agm013089263 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm5(ZnIn2)2
Alex-ID
agm013089263
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
575.57
ų
Cell a
3.7404
Å
Cell b
8.3313
Å
Cell c
18.4698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(ZnIn2)2
Sm
10.00 · 45.5%
Zn
4.00 · 18.2%
In
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-83.8787
eV
Raw total energy
-83.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_650_spg55

Decomposition

SmZn2 Sm5ZnIn4 SmZnIn

Computed at

2025-03-09 10:37:59

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: agm013089263).

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 agm013089263
data_agm013089263
_cell_length_a     3.74043
_cell_length_b     8.33132
_cell_length_c     18.46977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       575.56830
_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 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.27576 0.21519 1.00000
  Sm4 Sm 0.00000 0.72424 0.78481 1.00000
  Sm5 Sm 0.00000 0.77576 0.28481 1.00000
  Sm6 Sm 0.00000 0.22424 0.71519 1.00000
  Sm7 Sm 0.00000 0.37875 0.42177 1.00000
  Sm8 Sm 0.00000 0.62125 0.57823 1.00000
  Sm9 Sm 0.00000 0.87875 0.07823 1.00000
  Sm10 Sm 0.00000 0.12125 0.92177 1.00000
  Zn1 Zn 0.50000 0.48682 0.30275 1.00000
  Zn2 Zn 0.50000 0.51318 0.69725 1.00000
  Zn3 Zn 0.50000 0.98682 0.19725 1.00000
  Zn4 Zn 0.50000 0.01318 0.80275 1.00000
  In1 In 0.50000 0.29138 0.56954 1.00000
  In2 In 0.50000 0.70862 0.43046 1.00000
  In3 In 0.50000 0.79138 0.93046 1.00000
  In4 In 0.50000 0.20862 0.06954 1.00000
  In5 In 0.50000 0.41105 0.84931 1.00000
  In6 In 0.50000 0.58895 0.15069 1.00000
  In7 In 0.50000 0.91105 0.65069 1.00000
  In8 In 0.50000 0.08895 0.34931 1.00000
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