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Pm(NiAu3)3

Alexandria ALEX

Alex-ID: agm006019138 · Space group: C2/m (#12)

Basic Information

Formula
Pm(NiAu3)3
Alex-ID
agm006019138
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.54
ų
Cell a
5.3527
Å
Cell b
7.0451
Å
Cell c
7.0631
Å
α angle
82.06
°
β angle
67.73
°
γ angle
68.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NiAu3)3
Pm
1.00 · 7.7%
Ni
3.00 · 23.1%
Au
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-54.1207
eV
Raw total energy
-54.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
7.4942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

PmAu3 Au Ni

Computed at

2023-08-10 05:06:10.161134

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: agm006019138).

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 agm006019138
data_agm006019138
_cell_length_a     5.35271
_cell_length_b     7.04511
_cell_length_c     7.06307
_cell_angle_alpha  82.06323
_cell_angle_beta   67.73305
_cell_angle_gamma  68.62919
_cell_volume       229.54130
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.70438 0.78680 0.77857 1.00000
  Au2 Au 0.29562 0.21320 0.22143 1.00000
  Au3 Au 0.51704 0.21320 0.77857 1.00000
  Au4 Au 0.48296 0.78680 0.22143 1.00000
  Au5 Au 0.66299 0.32785 0.34799 1.00000
  Au6 Au 0.33701 0.67215 0.65201 1.00000
  Au7 Au 0.98902 0.67215 0.34799 1.00000
  Au8 Au 0.01098 0.32785 0.65201 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
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