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Sm2Sc3Pt4

Alexandria ALEX

Alex-ID: agm005677928 · Space group: P2_1/c (#14)

Basic Information

Formula
Sm2Sc3Pt4
Alex-ID
agm005677928
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
384.75
ų
Cell a
7.6217
Å
Cell b
7.3024
Å
Cell c
7.3731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Sc3Pt4
Sm
4.00 · 22.2%
Sc
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1408
eV/atom
Corrected total energy
-126.1212
eV
Raw total energy
-126.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Sm2Sc3Pt4

Computed at

2023-06-28 06:02:28.123227

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: agm005677928).

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 agm005677928
data_agm005677928
_cell_length_a     7.62170
_cell_length_b     7.30243
_cell_length_c     7.37315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.35102
_cell_volume       384.75127
_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 0.57265 0.19314 0.32627 1.00000
  Sm2 Sm 0.92735 0.80686 0.82627 1.00000
  Sm3 Sm 0.42735 0.80686 0.67373 1.00000
  Sm4 Sm 0.07265 0.19314 0.17373 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.74770 0.25032 0.84049 1.00000
  Sc4 Sc 0.75230 0.74968 0.34049 1.00000
  Sc5 Sc 0.25230 0.74968 0.15951 1.00000
  Sc6 Sc 0.24770 0.25032 0.65951 1.00000
  Pt1 Pt 0.86020 0.09041 0.54683 1.00000
  Pt2 Pt 0.63980 0.90959 0.04683 1.00000
  Pt3 Pt 0.13980 0.90959 0.45317 1.00000
  Pt4 Pt 0.36020 0.09041 0.95317 1.00000
  Pt5 Pt 0.87264 0.50350 0.13950 1.00000
  Pt6 Pt 0.62736 0.49650 0.63950 1.00000
  Pt7 Pt 0.12736 0.49650 0.86050 1.00000
  Pt8 Pt 0.37264 0.50350 0.36050 1.00000
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