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Ac(PmNi2)2

Alexandria ALEX

Alex-ID: agm012107019 · Space group: Immm (#71)

Basic Information

Formula
Ac(PmNi2)2
Alex-ID
agm012107019
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.33
ų
Cell a
9.2847
Å
Cell b
9.2847
Å
Cell c
9.2847
Å
α angle
154.61
°
β angle
154.36
°
γ angle
36.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PmNi2)2
Ac
1.00 · 14.3%
Pm
2.00 · 28.6%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3204
eV/atom
Corrected total energy
-38.9882
eV
Raw total energy
-38.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

PmNi2 PmNi AcNi

Computed at

2025-04-18 19:38:06

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: agm012107019).

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 agm012107019
data_agm012107019
_cell_length_a     9.28466
_cell_length_b     9.28466
_cell_length_c     9.28466
_cell_angle_alpha  154.60797
_cell_angle_beta   154.35739
_cell_angle_gamma  36.39884
_cell_volume       148.33168
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.31432 0.81432 0.50000 1.00000
  Pm2 Pm 0.68568 0.18568 0.50000 1.00000
  Ni1 Ni 0.14620 0.64620 0.50000 1.00000
  Ni2 Ni 0.85380 0.35380 0.50000 1.00000
  Ni3 Ni 0.56965 0.56965 0.00000 1.00000
  Ni4 Ni 0.43035 0.43035 0.00000 1.00000
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