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Pm5(NiAg)2

Alexandria ALEX

Alex-ID: agm003316005 · Space group: Cmce (#64)

Basic Information

Formula
Pm5(NiAg)2
Alex-ID
agm003316005
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
458.70
ų
Cell a
7.7670
Å
Cell b
7.3285
Å
Cell c
8.8526
Å
α angle
114.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(NiAg)2
Pm
10.00 · 55.6%
Ni
4.00 · 22.2%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.2236
eV/atom
Corrected total energy
-86.0713
eV
Raw total energy
-86.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Pm4NiAg PmNi PmAg

Computed at

2022-01-20 09:53:14.855803

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: agm003316005).

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 agm003316005
data_agm003316005
_cell_length_a     7.76698
_cell_length_b     7.32847
_cell_length_c     8.85261
_cell_angle_alpha  114.45103
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.69964
_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
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.82028 0.79675 0.25133 1.00000
  Pm4 Pm 0.17972 0.45457 0.25133 1.00000
  Pm5 Pm 0.32028 0.95457 0.25133 1.00000
  Pm6 Pm 0.67972 0.29675 0.25133 1.00000
  Pm7 Pm 0.17972 0.20325 0.74867 1.00000
  Pm8 Pm 0.82028 0.54543 0.74867 1.00000
  Pm9 Pm 0.67972 0.04543 0.74867 1.00000
  Pm10 Pm 0.32028 0.70325 0.74867 1.00000
  Ni1 Ni 0.61862 0.88136 0.00000 1.00000
  Ni2 Ni 0.38138 0.11864 1.00000 1.00000
  Ni3 Ni 0.11862 0.61864 1.00000 1.00000
  Ni4 Ni 0.88138 0.38136 0.00000 1.00000
  Ag1 Ag 0.00000 0.21554 0.43107 1.00000
  Ag2 Ag 0.50000 0.71554 0.43107 1.00000
  Ag3 Ag 0.00000 0.78446 0.56893 1.00000
  Ag4 Ag 0.50000 0.28446 0.56893 1.00000
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