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Pr4CoNi

Alexandria ALEX

Alex-ID: agm005728362 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr4CoNi
Alex-ID
agm005728362
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
345.85
ų
Cell a
5.3435
Å
Cell b
7.5313
Å
Cell c
8.6347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CoNi
Pr
8.00 · 66.7%
Co
2.00 · 16.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.0503
eV/atom
Corrected total energy
-64.6907
eV
Raw total energy
-64.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3278
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1484_spg11

Decomposition

Pr3Ni PrCo

Computed at

2023-07-28 02:28:48.195205

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: agm005728362).

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 agm005728362
data_agm005728362
_cell_length_a     5.34354
_cell_length_b     7.53126
_cell_length_c     8.63473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.57614
_cell_volume       345.84860
_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
  Pr1 Pr 0.52468 0.53033 0.75000 1.00000
  Pr2 Pr 0.47532 0.46967 0.25000 1.00000
  Pr3 Pr 0.44512 0.98297 0.75000 1.00000
  Pr4 Pr 0.55488 0.01703 0.25000 1.00000
  Pr5 Pr 0.01260 0.74294 0.04451 1.00000
  Pr6 Pr 0.98740 0.25706 0.54451 1.00000
  Pr7 Pr 0.01260 0.74294 0.45549 1.00000
  Pr8 Pr 0.98740 0.25706 0.95549 1.00000
  Co1 Co 0.03945 0.59770 0.75000 1.00000
  Co2 Co 0.96055 0.40230 0.25000 1.00000
  Ni1 Ni 0.93097 0.91340 0.75000 1.00000
  Ni2 Ni 0.06903 0.08660 0.25000 1.00000
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