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Sm(ZrIn2)2

Alexandria ALEX

Alex-ID: agm036630512 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm(ZrIn2)2
Alex-ID
agm036630512
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.54
ų
Cell a
6.1266
Å
Cell b
6.1266
Å
Cell c
6.1266
Å
α angle
104.02
°
β angle
104.02
°
γ angle
121.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ZrIn2)2
Sm
1.00 · 14.3%
Zr
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.3461
eV/atom
Corrected total energy
-35.3210
eV
Raw total energy
-35.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Sm3In5 SmIn3 ZrIn

Computed at

2025-04-20 03:18:04

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: agm036630512).

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 agm036630512
data_agm036630512
_cell_length_a     6.12663
_cell_length_b     6.12663
_cell_length_c     6.12663
_cell_angle_alpha  104.02196
_cell_angle_beta   104.02196
_cell_angle_gamma  121.02503
_cell_volume       171.54050
_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 0.00000 0.00000 1.00000
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  In1 In 0.70083 0.70083 0.40166 1.00000
  In2 In 0.29917 0.29917 0.59834 1.00000
  In3 In 0.29917 0.70083 0.00000 1.00000
  In4 In 0.70083 0.29917 0.00000 1.00000
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