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PmPrNi3

Alexandria ALEX

Alex-ID: agm003729082 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmPrNi3
Alex-ID
agm003729082
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.95
ų
Cell a
4.0536
Å
Cell b
4.0049
Å
Cell c
12.4784
Å
α angle
99.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrNi3
Pm
2.00 · 20.0%
Pr
2.00 · 20.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3158
eV/atom
Corrected total energy
-56.9302
eV
Raw total energy
-56.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
10.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_312_spg63

Decomposition

PmNi2 Pr3Ni4 PmNi

Computed at

2022-04-16 07:00:42.384061

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: agm003729082).

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 agm003729082
data_agm003729082
_cell_length_a     4.05361
_cell_length_b     4.00494
_cell_length_c     12.47836
_cell_angle_alpha  99.23449
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.95408
_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 0.25000 0.79759 0.59519 1.00000
  Pm2 Pm 0.75000 0.20241 0.40481 1.00000
  Pr1 Pr 0.25000 0.07054 0.14108 1.00000
  Pr2 Pr 0.75000 0.92946 0.85892 1.00000
  Ni1 Ni 0.25000 0.38030 0.76059 1.00000
  Ni2 Ni 0.75000 0.61970 0.23941 1.00000
  Ni3 Ni 0.25000 0.47564 0.95129 1.00000
  Ni4 Ni 0.75000 0.52436 0.04871 1.00000
  Ni5 Ni 0.75000 0.32693 0.65385 1.00000
  Ni6 Ni 0.25000 0.67307 0.34615 1.00000
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