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Pm(Cu3Ni)2

Alexandria ALEX

Alex-ID: agm097233133 · Space group: Pm (#6)

Basic Information

Formula
Pm(Cu3Ni)2
Alex-ID
agm097233133
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
128.14
ų
Cell a
4.0357
Å
Cell b
5.0426
Å
Cell c
6.3392
Å
α angle
83.33
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Cu3Ni)2
Pm
1.00 · 11.1%
Cu
6.00 · 66.7%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.0373
eV/atom
Corrected total energy
-41.6136
eV
Raw total energy
-41.6136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_698_spg123

Decomposition

Pm2(CuNi)5 PmCu4Ni Cu

Computed at

2025-04-07 02:47:15

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: agm097233133).

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 agm097233133
data_agm097233133
_cell_length_a     4.03574
_cell_length_b     5.04264
_cell_length_c     6.33917
_cell_angle_alpha  83.33495
_cell_angle_beta   89.99088
_cell_angle_gamma  89.98583
_cell_volume       128.13520
_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 0.44391 0.66891 0.09205 1.00000
  Cu1 Cu 0.44481 0.21148 0.82279 1.00000
  Cu2 Cu 0.44470 0.67236 0.58426 1.00000
  Cu3 Cu 0.94463 0.36208 0.41782 1.00000
  Cu4 Cu 0.94483 0.48817 0.76978 1.00000
  Cu5 Cu 0.44450 0.11937 0.34645 1.00000
  Cu6 Cu 0.94503 0.97242 0.74081 1.00000
  Ni1 Ni 0.94343 0.16036 0.08295 1.00000
  Ni2 Ni 0.94416 0.84485 0.39308 1.00000
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