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Pm3Al7Ni2

Alexandria ALEX

Alex-ID: agm024366503 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Al7Ni2
Alex-ID
agm024366503
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.03
ų
Cell a
9.1236
Å
Cell b
9.1236
Å
Cell c
9.1236
Å
α angle
35.34
°
β angle
35.34
°
γ angle
35.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al7Ni2
Pm
3.00 · 25.0%
Al
7.00 · 58.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5623
eV/atom
Corrected total energy
-58.7859
eV
Raw total energy
-58.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PmAl3Ni PmAl2Ni PmAl2

Computed at

2024-10-26 08:39:43.459848

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: agm024366503).

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 agm024366503
data_agm024366503
_cell_length_a     9.12363
_cell_length_b     9.12363
_cell_length_c     9.12363
_cell_angle_alpha  35.34166
_cell_angle_beta   35.34166
_cell_angle_gamma  35.34166
_cell_volume       227.03056
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.85644 0.85644 0.85644 1.00000
  Pm3 Pm 0.14356 0.14356 0.14356 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.42308 0.42308 0.93005 1.00000
  Al3 Al 0.42308 0.93005 0.42308 1.00000
  Al4 Al 0.93005 0.42308 0.42308 1.00000
  Al5 Al 0.57692 0.57692 0.06995 1.00000
  Al6 Al 0.06995 0.57692 0.57692 1.00000
  Al7 Al 0.57692 0.06995 0.57692 1.00000
  Ni1 Ni 0.66466 0.66466 0.66466 1.00000
  Ni2 Ni 0.33534 0.33534 0.33534 1.00000
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