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PmPtAu11

Alexandria ALEX

Alex-ID: agm005693735 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PmPtAu11
Alex-ID
agm005693735
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.17
ų
Cell a
5.6110
Å
Cell b
7.2915
Å
Cell c
7.3752
Å
α angle
80.97
°
β angle
67.64
°
γ angle
65.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPtAu11
Pm
1.00 · 7.7%
Pt
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-49.3889
eV
Raw total energy
-49.3889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
3.1161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pm2Pt3Au4 PmAu3 Au

Computed at

2023-06-29 15:28:57.001338

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: agm005693735).

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 agm005693735
data_agm005693735
_cell_length_a     5.61099
_cell_length_b     7.29150
_cell_length_c     7.37522
_cell_angle_alpha  80.96507
_cell_angle_beta   67.64188
_cell_angle_gamma  65.61755
_cell_volume       254.16663
_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
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.28893 0.21340 0.21209 1.00000
  Au2 Au 0.71107 0.78660 0.78791 1.00000
  Au3 Au 0.49898 0.78660 0.21209 1.00000
  Au4 Au 0.50102 0.21340 0.78791 1.00000
  Au5 Au 0.35983 0.65100 0.65870 1.00000
  Au6 Au 0.64017 0.34900 0.34130 1.00000
  Au7 Au 0.98147 0.34900 0.65870 1.00000
  Au8 Au 0.01853 0.65100 0.34130 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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