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SmPtAu2

Alexandria ALEX

Alex-ID: agm005649839 · Space group: C2/c (#15)

Basic Information

Formula
SmPtAu2
Alex-ID
agm005649839
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.14
ų
Cell a
5.2227
Å
Cell b
5.2584
Å
Cell c
7.3533
Å
α angle
69.05
°
β angle
80.68
°
γ angle
63.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPtAu2
Sm
2.00 · 25.0%
Pt
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.7527
eV/atom
Corrected total energy
-40.7539
eV
Raw total energy
-40.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3771_spg1

Decomposition

Sm3Pt8Au Sm14Au51 Sm15Pt32

Computed at

2023-07-13 13:21:05.059208

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: agm005649839).

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 agm005649839
data_agm005649839
_cell_length_a     5.22267
_cell_length_b     5.25839
_cell_length_c     7.35331
_cell_angle_alpha  69.05006
_cell_angle_beta   80.68078
_cell_angle_gamma  63.07021
_cell_volume       168.14235
_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 0.25000 0.13485 0.73030 1.00000
  Sm2 Sm 0.75000 0.86515 0.26970 1.00000
  Pt1 Pt 0.25000 0.74948 0.50104 1.00000
  Pt2 Pt 0.75000 0.25052 0.49896 1.00000
  Au1 Au 0.60005 0.39558 0.84481 1.00000
  Au2 Au 0.89995 0.75961 0.84481 1.00000
  Au3 Au 0.39995 0.60442 0.15519 1.00000
  Au4 Au 0.10005 0.24039 0.15519 1.00000
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