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Pm2NiAg2

Alexandria ALEX

Alex-ID: agm047643359 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm2NiAg2
Alex-ID
agm047643359
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.15
ų
Cell a
7.5173
Å
Cell b
4.2466
Å
Cell c
7.8367
Å
α angle
90.00
°
β angle
112.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NiAg2
Pm
4.00 · 40.0%
Ni
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-45.0484
eV
Raw total energy
-45.0484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.2295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Pm3(NiAg)2 PmAg2

Computed at

2025-03-01 09:01:11

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: agm047643359).

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 agm047643359
data_agm047643359
_cell_length_a     7.51729
_cell_length_b     4.24655
_cell_length_c     7.83667
_cell_angle_alpha  90.00000
_cell_angle_beta   112.48491
_cell_angle_gamma  90.00000
_cell_volume       231.14899
_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 0.64915 0.25000 0.87831 1.00000
  Pm2 Pm 0.02919 0.25000 0.71128 1.00000
  Pm3 Pm 0.35085 0.75000 0.12169 1.00000
  Pm4 Pm 0.97081 0.75000 0.28872 1.00000
  Ni1 Ni 0.93176 0.75000 0.91783 1.00000
  Ni2 Ni 0.06824 0.25000 0.08217 1.00000
  Ag1 Ag 0.66449 0.75000 0.56362 1.00000
  Ag2 Ag 0.33551 0.25000 0.43638 1.00000
  Ag3 Ag 0.32916 0.75000 0.68756 1.00000
  Ag4 Ag 0.67084 0.25000 0.31244 1.00000
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