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AcPr2Ni

Alexandria ALEX

Alex-ID: agm005691719 · Space group: Pnma (#62)

Basic Information

Formula
AcPr2Ni
Alex-ID
agm005691719
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
502.08
ų
Cell a
6.6741
Å
Cell b
7.2981
Å
Cell c
10.3079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2Ni
Ac
4.00 · 25.0%
Pr
8.00 · 50.0%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.1449
eV/atom
Corrected total energy
-80.1596
eV
Raw total energy
-80.1596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
20.3802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7892_spg62

Decomposition

Ac2Ni Pr3Ni Ac

Computed at

2023-07-13 01:54:58.461836

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: agm005691719).

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 agm005691719
data_agm005691719
_cell_length_a     6.67411
_cell_length_b     7.29815
_cell_length_c     10.30789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.08337
_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 0.64717 0.53716 0.25000 1.00000
  Ac2 Ac 0.85283 0.03716 0.25000 1.00000
  Ac3 Ac 0.35283 0.46284 0.75000 1.00000
  Ac4 Ac 0.14717 0.96284 0.75000 1.00000
  Pr1 Pr 0.17284 0.67329 0.06926 1.00000
  Pr2 Pr 0.32716 0.17329 0.43074 1.00000
  Pr3 Pr 0.82716 0.32671 0.56926 1.00000
  Pr4 Pr 0.67284 0.82671 0.93074 1.00000
  Pr5 Pr 0.82716 0.32671 0.93074 1.00000
  Pr6 Pr 0.67284 0.82671 0.56926 1.00000
  Pr7 Pr 0.17284 0.67329 0.43074 1.00000
  Pr8 Pr 0.32716 0.17329 0.06926 1.00000
  Ni1 Ni 0.08485 0.38584 0.25000 1.00000
  Ni2 Ni 0.41515 0.88584 0.25000 1.00000
  Ni3 Ni 0.91515 0.61416 0.75000 1.00000
  Ni4 Ni 0.58485 0.11416 0.75000 1.00000
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