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Pm2B3Pt12Au

Alexandria ALEX

Alex-ID: agm004495147 · Space group: R-3m (#166)

Basic Information

Formula
Pm2B3Pt12Au
Alex-ID
agm004495147
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
323.51
ų
Cell a
7.4682
Å
Cell b
7.4682
Å
Cell c
7.4682
Å
α angle
64.48
°
β angle
64.48
°
γ angle
64.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2B3Pt12Au
Pm
2.00 · 11.1%
B
3.00 · 16.7%
Pt
12.00 · 66.7%
Au
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3273
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-111.0086
eV
Raw total energy
-111.0086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

PmPt4Au Pm(BPt3)2 Pt PtAu6

Computed at

2022-06-18 23:07:04.239996

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: agm004495147).

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 agm004495147
data_agm004495147
_cell_length_a     7.46823
_cell_length_b     7.46823
_cell_length_c     7.46823
_cell_angle_alpha  64.48493
_cell_angle_beta   64.48493
_cell_angle_gamma  64.48493
_cell_volume       323.51063
_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 0.60211 0.60211 0.60211 1.00000
  Pm2 Pm 0.39789 0.39789 0.39789 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.32477 0.32477 0.91110 1.00000
  Pt2 Pt 0.86976 0.86976 0.39785 1.00000
  Pt3 Pt 0.39785 0.86976 0.86976 1.00000
  Pt4 Pt 0.91110 0.32477 0.32477 1.00000
  Pt5 Pt 0.86976 0.39785 0.86976 1.00000
  Pt6 Pt 0.32477 0.91110 0.32477 1.00000
  Pt7 Pt 0.67523 0.67523 0.08890 1.00000
  Pt8 Pt 0.13024 0.13024 0.60215 1.00000
  Pt9 Pt 0.60215 0.13024 0.13024 1.00000
  Pt10 Pt 0.08890 0.67523 0.67523 1.00000
  Pt11 Pt 0.13024 0.60215 0.13024 1.00000
  Pt12 Pt 0.67523 0.08890 0.67523 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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