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Pm(SiAu3)4

Alexandria ALEX

Alex-ID: agm003589615 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Pm(SiAu3)4
Alex-ID
agm003589615
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
345.50
ų
Cell a
7.6564
Å
Cell b
7.6564
Å
Cell c
7.6564
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SiAu3)4
Pm
1.00 · 5.9%
Si
4.00 · 23.5%
Au
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-66.9694
eV
Raw total energy
-66.9694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

SiAu Pm(SiAu2)2 Au

Computed at

2022-04-04 02:20:06.235039

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: agm003589615).

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 agm003589615
data_agm003589615
_cell_length_a     7.65637
_cell_length_b     7.65637
_cell_length_c     7.65637
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       345.49845
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.83948 0.33882 0.17830 1.00000
  Au2 Au 0.33882 0.49935 0.16052 1.00000
  Au3 Au 0.82170 0.16052 0.66118 1.00000
  Au4 Au 0.33882 0.17830 0.83948 1.00000
  Au5 Au 0.17830 0.83948 0.33882 1.00000
  Au6 Au 0.66118 0.50065 0.83948 1.00000
  Au7 Au 0.49935 0.16053 0.33882 1.00000
  Au8 Au 0.50065 0.83947 0.66118 1.00000
  Au9 Au 0.66118 0.82170 0.16052 1.00000
  Au10 Au 0.83947 0.66118 0.50065 1.00000
  Au11 Au 0.16053 0.33882 0.49935 1.00000
  Au12 Au 0.16053 0.66118 0.82170 1.00000
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