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Pm2Ni3Au

Alexandria ALEX

Alex-ID: agm003433693 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2Ni3Au
Alex-ID
agm003433693
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
238.24
ų
Cell a
5.7175
Å
Cell b
5.7175
Å
Cell c
8.2747
Å
α angle
108.47
°
β angle
108.47
°
γ angle
94.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ni3Au
Pm
4.00 · 33.3%
Ni
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-65.1736
eV
Raw total energy
-65.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.6518
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Pm2Ni7 Pm3(NiAu)2 PmAu

Computed at

2022-02-13 17:42:27.524620

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: agm003433693).

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 agm003433693
data_agm003433693
_cell_length_a     5.71753
_cell_length_b     5.71753
_cell_length_c     8.27469
_cell_angle_alpha  108.47339
_cell_angle_beta   108.47339
_cell_angle_gamma  94.75163
_cell_volume       238.24005
_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 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.75270 0.75270 0.00000 1.00000
  Pm3 Pm 0.75000 0.25000 0.50000 1.00000
  Pm4 Pm 0.24730 0.24730 0.00000 1.00000
  Ni1 Ni 0.31657 0.84168 0.15824 1.00000
  Ni2 Ni 0.15832 0.68343 0.84176 1.00000
  Ni3 Ni 0.68343 0.15832 0.84176 1.00000
  Ni4 Ni 0.84168 0.31657 0.15824 1.00000
  Ni5 Ni 0.15934 0.15934 0.31869 1.00000
  Ni6 Ni 0.84066 0.84066 0.68131 1.00000
  Au1 Au 0.66625 0.66625 0.33250 1.00000
  Au2 Au 0.33375 0.33375 0.66750 1.00000
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