Navigation

HEAS Data Platform · Materials Science Database

Ac2PrNi2

Alexandria ALEX

Alex-ID: agm014628602 · Space group: Immm (#71)

Basic Information

Formula
Ac2PrNi2
Alex-ID
agm014628602
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.01
ų
Cell a
6.5676
Å
Cell b
6.5676
Å
Cell c
6.5676
Å
α angle
144.82
°
β angle
118.39
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrNi2
Ac
2.00 · 40.0%
Pr
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-25.5937
eV
Raw total energy
-25.5937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_102_spg71

Decomposition

Ac2Ni PrNi

Computed at

2025-03-29 17:22:41

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: agm014628602).

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 agm014628602
data_agm014628602
_cell_length_a     6.56765
_cell_length_b     6.56765
_cell_length_c     6.56765
_cell_angle_alpha  144.81920
_cell_angle_beta   118.38521
_cell_angle_gamma  72.97822
_cell_volume       141.00619
_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
  Ac1 Ac 0.81392 0.31392 0.50000 1.00000
  Ac2 Ac 0.18608 0.68608 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.81216 0.00000 0.81216 1.00000
  Ni2 Ni 0.18784 0.00000 0.18784 1.00000
Get direct link