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AcPaNi2

Alexandria ALEX

Alex-ID: agm005804900 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcPaNi2
Alex-ID
agm005804900
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
183.57
ų
Cell a
4.2482
Å
Cell b
5.9755
Å
Cell c
7.3878
Å
α angle
101.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPaNi2
Ac
2.00 · 25.0%
Pa
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-52.2213
eV
Raw total energy
-52.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
10.1323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1000_spg11

Decomposition

PaNi2 Ac2Ni PaNi

Computed at

2023-07-12 08:17:11.313562

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: agm005804900).

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 agm005804900
data_agm005804900
_cell_length_a     4.24819
_cell_length_b     5.97547
_cell_length_c     7.38778
_cell_angle_alpha  101.80716
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.57055
_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 0.25000 0.28542 0.12931 1.00000
  Ac2 Ac 0.75000 0.71458 0.87069 1.00000
  Pa1 Pa 0.75000 0.84005 0.42272 1.00000
  Pa2 Pa 0.25000 0.15995 0.57728 1.00000
  Ni1 Ni 0.25000 0.80178 0.20595 1.00000
  Ni2 Ni 0.75000 0.19822 0.79405 1.00000
  Ni3 Ni 0.75000 0.36982 0.46892 1.00000
  Ni4 Ni 0.25000 0.63018 0.53108 1.00000
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