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HEAS Data Platform · Materials Science Database

Pm4MgNi2

Alexandria ALEX

Alex-ID: agm096290941 · Space group: Pm (#6)

Basic Information

Formula
Pm4MgNi2
Alex-ID
agm096290941
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
187.40
ų
Cell a
3.8683
Å
Cell b
5.0770
Å
Cell c
9.8563
Å
α angle
75.49
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4MgNi2
Pm
4.00 · 57.1%
Mg
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.1044
eV/atom
Corrected total energy
-32.8957
eV
Raw total energy
-32.8957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
4.8642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3643_spg10

Decomposition

Pm2MgNi2 Pm4MgNi PmNi

Computed at

2025-04-10 22:46:12

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: agm096290941).

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 agm096290941
data_agm096290941
_cell_length_a     3.86830
_cell_length_b     5.07700
_cell_length_c     9.85626
_cell_angle_alpha  75.49012
_cell_angle_beta   89.97631
_cell_angle_gamma  89.99374
_cell_volume       187.39648
_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 0.49969 0.94044 0.17861 1.00000
  Pm2 Pm 0.00026 0.70447 0.66250 1.00000
  Pm3 Pm 0.99970 0.32233 0.41459 1.00000
  Pm4 Pm 0.50006 0.14238 0.78723 1.00000
  Mg1 Mg 0.99985 0.52068 0.01530 1.00000
  Ni1 Ni 0.99987 0.03851 0.97876 1.00000
  Ni2 Ni 0.50058 0.83120 0.46301 1.00000
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