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HEAS Data Platform · Materials Science Database

PmPaNi2

Alexandria ALEX

Alex-ID: agm005686897 · Space group: Cmcm (#63)

Basic Information

Formula
PmPaNi2
Alex-ID
agm005686897
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
155.02
ų
Cell a
4.2865
Å
Cell b
6.3096
Å
Cell c
6.8298
Å
α angle
122.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPaNi2
Pm
2.00 · 25.0%
Pa
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-53.9242
eV
Raw total energy
-53.9242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
8.6386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8898_spg63

Decomposition

PaNi PmNi

Computed at

2023-07-13 01:05:37.220550

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: agm005686897).

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 agm005686897
data_agm005686897
_cell_length_a     4.28652
_cell_length_b     6.30962
_cell_length_c     6.82984
_cell_angle_alpha  122.94425
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.01857
_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 0.22775 0.11300 1.00000
  Pm2 Pm 0.75000 0.77225 0.88700 1.00000
  Pa1 Pa 0.75000 0.80686 0.40391 1.00000
  Pa2 Pa 0.25000 0.19314 0.59609 1.00000
  Ni1 Ni 0.25000 0.66824 0.11282 1.00000
  Ni2 Ni 0.75000 0.33176 0.88718 1.00000
  Ni3 Ni 0.75000 0.33081 0.44360 1.00000
  Ni4 Ni 0.25000 0.66919 0.55640 1.00000
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