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Pm2(CoNi)5

Alexandria ALEX

Alex-ID: agm005658555 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pm2(CoNi)5
Alex-ID
agm005658555
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
169.18
ų
Cell a
4.0077
Å
Cell b
4.8709
Å
Cell c
8.6668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(CoNi)5
Pm
2.00 · 16.7%
Co
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-75.8929
eV
Raw total energy
-75.8928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
15.4784
Total magnetisation
8.6442
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Pm2Co17 PmNi3 Co

Computed at

2023-06-18 21:52:33.705444

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: agm005658555).

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 agm005658555
data_agm005658555
_cell_length_a     4.00768
_cell_length_b     4.87088
_cell_length_c     8.66680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.18397
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.75149 0.25355 1.00000
  Co3 Co 0.50000 0.24851 0.74645 1.00000
  Co4 Co 0.50000 0.24851 0.25355 1.00000
  Co5 Co 0.50000 0.75149 0.74645 1.00000
  Ni1 Ni 0.00000 0.50000 0.33044 1.00000
  Ni2 Ni 0.00000 0.00000 0.83133 1.00000
  Ni3 Ni 0.00000 0.00000 0.16867 1.00000
  Ni4 Ni 0.00000 0.50000 0.66956 1.00000
  Ni5 Ni 0.50000 0.00000 0.00000 1.00000
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