Navigation

HEAS Data Platform · Materials Science Database

SmCuSn2

Alexandria ALEX

Alex-ID: agm014337798 · Space group: I4/mmm (#139)

Basic Information

Formula
SmCuSn2
Alex-ID
agm014337798
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.66
ų
Cell a
9.8794
Å
Cell b
9.8794
Å
Cell c
9.8794
Å
α angle
153.80
°
β angle
153.80
°
γ angle
37.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCuSn2
Sm
2.00 · 25.0%
Cu
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.4420
eV/atom
Corrected total energy
-37.3142
eV
Raw total energy
-37.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
5.3255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7225_spg139

Decomposition

Sm3(CuSn)4 Sm3Sn7 Cu

Computed at

2024-07-21 06:52:35.238116

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: agm014337798).

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 agm014337798
data_agm014337798
_cell_length_a     9.87939
_cell_length_b     9.87939
_cell_length_c     9.87939
_cell_angle_alpha  153.80209
_cell_angle_beta   153.80209
_cell_angle_gamma  37.38733
_cell_volume       187.65564
_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 0.12712 0.12712 0.00000 1.00000
  Sm2 Sm 0.87288 0.87288 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Sn3 Sn 0.33003 0.33003 0.00000 1.00000
  Sn4 Sn 0.66997 0.66997 0.00000 1.00000
Get direct link