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HEAS Data Platform · Materials Science Database

Pm8MgNi2

Alexandria ALEX

Alex-ID: agm003535697 · Space group: C2/m (#12)

Basic Information

Formula
Pm8MgNi2
Alex-ID
agm003535697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.39
ų
Cell a
5.5780
Å
Cell b
8.1547
Å
Cell c
8.1547
Å
α angle
115.98
°
β angle
97.05
°
γ angle
97.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8MgNi2
Pm
8.00 · 72.7%
Mg
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.0425
eV/atom
Corrected total energy
-51.6349
eV
Raw total energy
-51.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
13.8093
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Pm3Ni Pm4MgNi Pm

Computed at

2022-03-15 21:52:02.482692

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: agm003535697).

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 agm003535697
data_agm003535697
_cell_length_a     5.57796
_cell_length_b     8.15474
_cell_length_c     8.15474
_cell_angle_alpha  115.97838
_cell_angle_beta   97.05073
_cell_angle_gamma  97.05073
_cell_volume       324.39043
_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 0.92910 0.92111 0.66612 1.00000
  Pm2 Pm 0.92910 0.66612 0.92111 1.00000
  Pm3 Pm 0.29983 0.60148 0.60148 1.00000
  Pm4 Pm 0.50000 0.74778 0.25222 1.00000
  Pm5 Pm 0.50000 0.25222 0.74778 1.00000
  Pm6 Pm 0.70017 0.39852 0.39852 1.00000
  Pm7 Pm 0.07090 0.33388 0.07889 1.00000
  Pm8 Pm 0.07090 0.07889 0.33388 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.29971 0.70029 1.00000
  Ni2 Ni 0.00000 0.70029 0.29971 1.00000
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