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HEAS Data Platform · Materials Science Database

Pm5MgNi4

Alexandria ALEX

Alex-ID: agm003644366 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm5MgNi4
Alex-ID
agm003644366
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.46
ų
Cell a
3.4904
Å
Cell b
3.4904
Å
Cell c
18.5058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5MgNi4
Pm
5.00 · 50.0%
Mg
1.00 · 10.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.2203
eV/atom
Corrected total energy
-50.6859
eV
Raw total energy
-50.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

Pm2MgNi2 Pm4MgNi PmNi

Computed at

2022-04-06 21:53:35.917970

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: agm003644366).

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 agm003644366
data_agm003644366
_cell_length_a     3.49044
_cell_length_b     3.49044
_cell_length_c     18.50583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.45937
_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 0.50000 0.50000 0.12979 1.00000
  Pm2 Pm 0.50000 0.50000 0.31327 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.68673 1.00000
  Pm5 Pm 0.50000 0.50000 0.87021 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.21703 1.00000
  Ni2 Ni 0.00000 0.00000 0.40729 1.00000
  Ni3 Ni 0.00000 0.00000 0.59271 1.00000
  Ni4 Ni 0.00000 0.00000 0.78297 1.00000
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