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HEAS Data Platform · Materials Science Database

Pm8MgNi4

Alexandria ALEX

Alex-ID: agm097585513 · Space group: Cm (#8)

Basic Information

Formula
Pm8MgNi4
Alex-ID
agm097585513
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
336.73
ų
Cell a
3.7932
Å
Cell b
10.0260
Å
Cell c
9.3256
Å
α angle
79.08
°
β angle
78.26
°
γ angle
79.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8MgNi4
Pm
8.00 · 61.5%
Mg
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-65.1618
eV
Raw total energy
-65.1618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
14.1298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1251_spg8

Decomposition

Pm3Ni Pm4MgNi PmNi

Computed at

2025-06-16 21:09:04

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: agm097585513).

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 agm097585513
data_agm097585513
_cell_length_a     3.79324
_cell_length_b     10.02602
_cell_length_c     9.32565
_cell_angle_alpha  79.08006
_cell_angle_beta   78.25926
_cell_angle_gamma  79.08335
_cell_volume       336.73394
_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 0.16936 0.31910 0.26694 1.00000
  Pm2 Pm 0.09939 0.66487 0.06029 1.00000
  Pm3 Pm 0.33894 0.47480 0.77189 1.00000
  Pm4 Pm 0.56929 0.17213 0.61114 1.00000
  Pm5 Pm 0.82597 0.96602 0.30293 1.00000
  Pm6 Pm 0.44728 0.62498 0.40392 1.00000
  Pm7 Pm 0.88050 0.20865 0.95271 1.00000
  Pm8 Pm 0.71556 0.79389 0.69750 1.00000
  Mg1 Mg 0.48861 0.94069 0.00465 1.00000
  Ni1 Ni 0.07372 0.97127 0.80339 1.00000
  Ni2 Ni 0.70698 0.46479 0.04506 1.00000
  Ni3 Ni 0.97394 0.42550 0.55236 1.00000
  Ni4 Ni 0.21046 0.97331 0.52723 1.00000
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