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PmSnAuO

Alexandria ALEX

Alex-ID: agm005216613 · Space group: R-3m (#166)

Basic Information

Formula
PmSnAuO
Alex-ID
agm005216613
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.85
ų
Cell a
3.9545
Å
Cell b
3.9545
Å
Cell c
13.3297
Å
α angle
81.47
°
β angle
81.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSnAuO
Pm
2.00 · 25.0%
Sn
2.00 · 25.0%
Au
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-1.7670
eV/atom
Corrected total energy
-48.1137
eV
Raw total energy
-46.7091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

SnAu PmSnAu Pm2O3

Computed at

2022-07-10 16:10:44.821439

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: agm005216613).

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 agm005216613
data_agm005216613
_cell_length_a     3.95449
_cell_length_b     3.95449
_cell_length_c     13.32970
_cell_angle_alpha  81.46963
_cell_angle_beta   81.46963
_cell_angle_gamma  60.00000
_cell_volume       177.85457
_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 0.12909 0.12909 0.61272 1.00000
  Pm2 Pm 0.87091 0.87091 0.38728 1.00000
  Sn1 Sn 0.69434 0.69434 0.91699 1.00000
  Sn2 Sn 0.30566 0.30566 0.08301 1.00000
  Au1 Au 0.59474 0.59474 0.21579 1.00000
  Au2 Au 0.40526 0.40526 0.78421 1.00000
  O1 O 0.81071 0.81071 0.56787 1.00000
  O2 O 0.18929 0.18929 0.43213 1.00000
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