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Pm4SnAu2

Alexandria ALEX

Alex-ID: agm003458556 · Space group: I-42d (#122)

Basic Information

Formula
Pm4SnAu2
Alex-ID
agm003458556
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
404.34
ų
Cell a
8.0745
Å
Cell b
8.0745
Å
Cell c
8.0745
Å
α angle
107.92
°
β angle
112.61
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SnAu2
Pm
8.00 · 57.1%
Sn
2.00 · 14.3%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.6262
eV/atom
Corrected total energy
-67.8868
eV
Raw total energy
-67.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1137_spg122

Decomposition

Pm2Au Pm5Sn3 PmAu

Computed at

2022-05-02 13:58:22.134491

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: agm003458556).

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 agm003458556
data_agm003458556
_cell_length_a     8.07455
_cell_length_b     8.07455
_cell_length_c     8.07455
_cell_angle_alpha  107.92449
_cell_angle_beta   112.61106
_cell_angle_gamma  107.92449
_cell_volume       404.34079
_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 0.13683 0.88879 0.37816 1.00000
  Pm2 Pm 0.62184 0.75868 0.51063 1.00000
  Pm3 Pm 0.99805 0.61121 0.73937 1.00000
  Pm4 Pm 0.26063 0.25868 0.87184 1.00000
  Pm5 Pm 0.61317 0.74132 0.00195 1.00000
  Pm6 Pm 0.75195 0.24132 0.86317 1.00000
  Pm7 Pm 0.48937 0.11121 0.24805 1.00000
  Pm8 Pm 0.12816 0.38879 0.38683 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.50000 0.25000 1.00000
  Au1 Au 0.87500 0.12748 0.50248 1.00000
  Au2 Au 0.49752 0.37252 0.62500 1.00000
  Au3 Au 0.37500 0.87252 0.74752 1.00000
  Au4 Au 0.25248 0.62748 0.12500 1.00000
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