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PmMnAlNi3

Alexandria ALEX

Alex-ID: agm094945733 · Space group: P-6m2 (#187)

Basic Information

Formula
PmMnAlNi3
Alex-ID
agm094945733
Elements
4
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
91.42
ų
Cell a
5.2037
Å
Cell b
5.2037
Å
Cell c
3.8984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMnAlNi3
Pm
1.00 · 16.7%
Mn
1.00 · 16.7%
Al
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.3736
eV/atom
Corrected total energy
-37.2589
eV
Raw total energy
-37.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2274
Total magnetisation
3.6216
μB

Additional Information

Prototype ID

ABCD3_82_spg187

Decomposition

PmAlNi2 PmAlNi4 Mn

Computed at

2025-04-15 16:20:34

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: agm094945733).

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 agm094945733
data_agm094945733
_cell_length_a     5.20366
_cell_length_b     5.20366
_cell_length_c     3.89839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.41840
_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 0.66667 0.33333 0.50000 1.00000
  Mn1 Mn 0.33333 0.66667 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66536 0.83268 0.00000 1.00000
  Ni2 Ni 0.16732 0.33464 0.00000 1.00000
  Ni3 Ni 0.16732 0.83268 0.00000 1.00000
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