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SmPdAu11

Alexandria ALEX

Alex-ID: agm005702996 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
SmPdAu11
Alex-ID
agm005702996
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.56
ų
Cell a
5.5671
Å
Cell b
7.2663
Å
Cell c
7.3780
Å
α angle
81.18
°
β angle
67.83
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPdAu11
Sm
1.00 · 7.7%
Pd
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.2062
eV/atom
Corrected total energy
-48.6480
eV
Raw total energy
-48.6480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

SmPdAu4 PdAu17 Sm14Au51

Computed at

2023-06-29 15:24:50.074530

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: agm005702996).

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 agm005702996
data_agm005702996
_cell_length_a     5.56708
_cell_length_b     7.26634
_cell_length_c     7.37797
_cell_angle_alpha  81.18234
_cell_angle_beta   67.83489
_cell_angle_gamma  66.02694
_cell_volume       252.55663
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.29014 0.21327 0.21104 1.00000
  Au2 Au 0.70986 0.78673 0.78896 1.00000
  Au3 Au 0.49882 0.78673 0.21104 1.00000
  Au4 Au 0.50118 0.21327 0.78896 1.00000
  Au5 Au 0.35890 0.64946 0.65958 1.00000
  Au6 Au 0.64110 0.35054 0.34042 1.00000
  Au7 Au 0.98152 0.35054 0.65958 1.00000
  Au8 Au 0.01848 0.64946 0.34042 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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