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Pm2SiAu3

Alexandria ALEX

Alex-ID: agm012348321 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2SiAu3
Alex-ID
agm012348321
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
271.44
ų
Cell a
9.1514
Å
Cell b
8.7767
Å
Cell c
5.9045
Å
α angle
74.24
°
β angle
67.37
°
γ angle
38.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SiAu3
Pm
4.00 · 33.3%
Si
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.7798
eV/atom
Corrected total energy
-58.8707
eV
Raw total energy
-58.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
6.7353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1816_spg12

Decomposition

PmSiAu PmAu2

Computed at

2025-04-15 09:34:45

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: agm012348321).

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 agm012348321
data_agm012348321
_cell_length_a     9.15140
_cell_length_b     8.77674
_cell_length_c     5.90446
_cell_angle_alpha  74.24279
_cell_angle_beta   67.37156
_cell_angle_gamma  38.38564
_cell_volume       271.43915
_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 0.25000 0.25000 0.25000 1.00000
  Pm2 Pm 0.23828 0.76172 0.76172 1.00000
  Pm3 Pm 0.75000 0.75000 0.75000 1.00000
  Pm4 Pm 0.76172 0.23828 0.23828 1.00000
  Si1 Si 0.66557 0.66557 0.33443 1.00000
  Si2 Si 0.33443 0.33443 0.66557 1.00000
  Au1 Au 0.82313 0.35128 0.64872 1.00000
  Au2 Au 0.64872 0.17687 0.82313 1.00000
  Au3 Au 0.17687 0.64872 0.35128 1.00000
  Au4 Au 0.35128 0.82313 0.17687 1.00000
  Au5 Au 0.17542 0.17542 0.82458 1.00000
  Au6 Au 0.82458 0.82458 0.17542 1.00000
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