Navigation

HEAS Data Platform · Materials Science Database

Sm5ZrIn6

Alexandria ALEX

Alex-ID: agm006136002 · Space group: C2/m (#12)

Basic Information

Formula
Sm5ZrIn6
Alex-ID
agm006136002
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.31
ų
Cell a
5.5961
Å
Cell b
7.0370
Å
Cell c
8.9590
Å
α angle
66.87
°
β angle
83.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5ZrIn6
Zr
1.00 · 8.3%
Sm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.4142
eV/atom
Corrected total energy
-53.7544
eV
Raw total energy
-53.7544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_71_spg12

Decomposition

Sm3In5 Zr3In SmIn

Computed at

2023-09-13 13:57:52.708169

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: agm006136002).

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 agm006136002
data_agm006136002
_cell_length_a     5.59605
_cell_length_b     7.03699
_cell_length_c     8.95899
_cell_angle_alpha  66.87454
_cell_angle_beta   83.94576
_cell_angle_gamma  89.99973
_cell_volume       322.31030
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.68808 0.17077 0.65848 1.00000
  Sm2 Sm 0.32184 0.33338 0.33321 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.67816 0.66662 0.66679 1.00000
  Sm5 Sm 0.31192 0.82923 0.34152 1.00000
  In1 In 0.81893 0.60141 0.31829 1.00000
  In2 In 0.81893 0.08029 0.31830 1.00000
  In3 In 0.49997 0.76760 0.00001 1.00000
  In4 In 0.50003 0.23240 0.99999 1.00000
  In5 In 0.18107 0.91971 0.68170 1.00000
  In6 In 0.18107 0.39859 0.68171 1.00000
Get direct link