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AcPm2Ni

Alexandria ALEX

Alex-ID: agm005691729 · Space group: Pnma (#62)

Basic Information

Formula
AcPm2Ni
Alex-ID
agm005691729
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
486.71
ų
Cell a
6.6385
Å
Cell b
7.2272
Å
Cell c
10.1443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2Ni
Ac
4.00 · 25.0%
Pm
8.00 · 50.0%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-80.1384
eV
Raw total energy
-80.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
19.5252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

Pm3Ni PmNi Ac

Computed at

2023-07-13 01:40:25.200199

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: agm005691729).

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 agm005691729
data_agm005691729
_cell_length_a     6.63855
_cell_length_b     7.22724
_cell_length_c     10.14429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       486.70672
_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 0.64507 0.53637 0.25000 1.00000
  Ac2 Ac 0.85493 0.03637 0.25000 1.00000
  Ac3 Ac 0.35493 0.46363 0.75000 1.00000
  Ac4 Ac 0.14507 0.96363 0.75000 1.00000
  Pm1 Pm 0.17318 0.67331 0.06948 1.00000
  Pm2 Pm 0.32682 0.17331 0.43052 1.00000
  Pm3 Pm 0.82682 0.32669 0.56948 1.00000
  Pm4 Pm 0.67318 0.82669 0.93052 1.00000
  Pm5 Pm 0.82682 0.32669 0.93052 1.00000
  Pm6 Pm 0.67318 0.82669 0.56948 1.00000
  Pm7 Pm 0.17318 0.67331 0.43052 1.00000
  Pm8 Pm 0.32682 0.17331 0.06948 1.00000
  Ni1 Ni 0.08614 0.38674 0.25000 1.00000
  Ni2 Ni 0.41386 0.88674 0.25000 1.00000
  Ni3 Ni 0.91386 0.61326 0.75000 1.00000
  Ni4 Ni 0.58614 0.11326 0.75000 1.00000
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