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Sm3Ho2Sn3

Alexandria ALEX

Alex-ID: agm009772006 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Sm3Ho2Sn3
Alex-ID
agm009772006
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
473.01
ų
Cell a
9.0824
Å
Cell b
9.0824
Å
Cell c
6.6212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho2Sn3
Sm
6.00 · 37.5%
Ho
4.00 · 25.0%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7213
eV/atom
Corrected total energy
-82.2134
eV
Raw total energy
-82.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Sm3Ho2Sn3

Computed at

2024-04-10 19:10:19.704227

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: agm009772006).

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 agm009772006
data_agm009772006
_cell_length_a     9.08245
_cell_length_b     9.08245
_cell_length_c     6.62122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       473.01485
_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 0.24069 0.00000 0.25000 1.00000
  Sm2 Sm 0.00000 0.24069 0.25000 1.00000
  Sm3 Sm 0.75931 0.75931 0.25000 1.00000
  Sm4 Sm 0.75931 0.00000 0.75000 1.00000
  Sm5 Sm 0.00000 0.75931 0.75000 1.00000
  Sm6 Sm 0.24069 0.24069 0.75000 1.00000
  Ho1 Ho 0.66667 0.33333 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.50000 1.00000
  Ho3 Ho 0.33333 0.66667 0.00000 1.00000
  Ho4 Ho 0.66667 0.33333 0.50000 1.00000
  Sn1 Sn 0.60269 0.00000 0.25000 1.00000
  Sn2 Sn 0.00000 0.60269 0.25000 1.00000
  Sn3 Sn 0.39731 0.39731 0.25000 1.00000
  Sn4 Sn 0.39731 0.00000 0.75000 1.00000
  Sn5 Sn 0.00000 0.39731 0.75000 1.00000
  Sn6 Sn 0.60269 0.60269 0.75000 1.00000
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