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Sm12Zn2In5

Alexandria ALEX

Alex-ID: agm003370778 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Zn2In5
Alex-ID
agm003370778
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
573.01
ų
Cell a
7.2049
Å
Cell b
9.4373
Å
Cell c
9.1877
Å
α angle
83.46
°
β angle
90.00
°
γ angle
112.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Zn2In5
Sm
12.00 · 63.2%
Zn
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.1954
eV/atom
Corrected total energy
-76.7988
eV
Raw total energy
-76.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3542
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Sm3ZnIn Sm2In

Computed at

2022-02-08 15:27:13.959364

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: agm003370778).

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 agm003370778
data_agm003370778
_cell_length_a     7.20488
_cell_length_b     9.43726
_cell_length_c     9.18766
_cell_angle_alpha  83.46491
_cell_angle_beta   90.00000
_cell_angle_gamma  112.44059
_cell_volume       573.00880
_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 0.96613 0.93227 0.18296 1.00000
  Sm2 Sm 0.08639 0.68185 0.93655 1.00000
  Sm3 Sm 0.59546 0.68185 0.93655 1.00000
  Sm4 Sm 0.09530 0.69333 0.51211 1.00000
  Sm5 Sm 0.59803 0.69333 0.51211 1.00000
  Sm6 Sm 0.49664 0.99327 0.69443 1.00000
  Sm7 Sm 0.50336 0.00673 0.30557 1.00000
  Sm8 Sm 0.90470 0.30667 0.48789 1.00000
  Sm9 Sm 0.40197 0.30667 0.48789 1.00000
  Sm10 Sm 0.91361 0.31815 0.06345 1.00000
  Sm11 Sm 0.40454 0.31815 0.06345 1.00000
  Sm12 Sm 0.03387 0.06773 0.81704 1.00000
  Zn1 Zn 0.66697 0.00000 0.00000 1.00000
  Zn2 Zn 0.33303 1.00000 1.00000 1.00000
  In1 In 0.22609 0.45219 0.75403 1.00000
  In2 In 0.29718 0.59436 0.24066 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.70282 0.40564 0.75934 1.00000
  In5 In 0.77391 0.54781 0.24597 1.00000
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