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SmSn2(GeIr)4

Alexandria ALEX

Alex-ID: agm020073543 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
SmSn2(GeIr)4
Alex-ID
agm020073543
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
215.18
ų
Cell a
6.6266
Å
Cell b
6.6266
Å
Cell c
6.6266
Å
α angle
116.55
°
β angle
116.55
°
γ angle
96.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSn2(GeIr)4
Sm
1.00 · 9.1%
Sn
2.00 · 18.2%
Ge
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.4717
eV/atom
Corrected total energy
-71.8313
eV
Raw total energy
-71.8313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Sm(GeIr)2 Sm2Ge5Ir3 Ge5Ir4 Sn2Ir

Computed at

2025-01-04 06:11:08

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: agm020073543).

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 agm020073543
data_agm020073543
_cell_length_a     6.62661
_cell_length_b     6.62661
_cell_length_c     6.62661
_cell_angle_alpha  116.54927
_cell_angle_beta   116.54927
_cell_angle_gamma  96.08857
_cell_volume       215.17541
_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
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.53192 0.53192 0.67012 1.00000
  Ge2 Ge 0.86180 0.86180 0.32988 1.00000
  Ge3 Ge 0.46808 0.13820 0.00000 1.00000
  Ge4 Ge 0.13820 0.46808 0.00000 1.00000
  Ir1 Ir 0.41394 0.77053 0.00000 1.00000
  Ir2 Ir 0.77053 0.41394 0.00000 1.00000
  Ir3 Ir 0.58606 0.58606 0.35660 1.00000
  Ir4 Ir 0.22947 0.22947 0.64340 1.00000
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