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Sm2Pd3Au4

Alexandria ALEX

Alex-ID: agm005654898 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Pd3Au4
Alex-ID
agm005654898
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.87
ų
Cell a
4.3107
Å
Cell b
5.3682
Å
Cell c
8.6590
Å
α angle
75.02
°
β angle
75.59
°
γ angle
66.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pd3Au4
Sm
2.00 · 22.2%
Pd
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.6523
eV/atom
Corrected total energy
-44.0061
eV
Raw total energy
-44.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0901
eV
DOS at Fermi level
3.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

SmPdAu4 Sm14Au51 Sm2Pd5Au

Computed at

2023-06-27 21:22:04.363141

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: agm005654898).

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 agm005654898
data_agm005654898
_cell_length_a     4.31068
_cell_length_b     5.36817
_cell_length_c     8.65897
_cell_angle_alpha  75.01530
_cell_angle_beta   75.58673
_cell_angle_gamma  66.32776
_cell_volume       174.87201
_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 0.32462 0.11774 0.23301 1.00000
  Sm2 Sm 0.67538 0.88226 0.76699 1.00000
  Pd1 Pd 0.34291 0.76019 0.55399 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.65709 0.23981 0.44601 1.00000
  Au1 Au 0.66256 0.56118 0.11371 1.00000
  Au2 Au 0.01221 0.31670 0.65889 1.00000
  Au3 Au 0.98779 0.68330 0.34111 1.00000
  Au4 Au 0.33744 0.43882 0.88629 1.00000
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