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HEAS Data Platform · Materials Science Database

Pm5Ga5Ni2

Alexandria ALEX

Alex-ID: agm005666324 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Ga5Ni2
Alex-ID
agm005666324
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.15
ų
Cell a
4.4820
Å
Cell b
7.9339
Å
Cell c
8.2520
Å
α angle
91.63
°
β angle
74.24
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ga5Ni2
Pm
5.00 · 41.7%
Ga
5.00 · 41.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.5232
eV/atom
Corrected total energy
-56.7464
eV
Raw total energy
-56.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
11.4625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PmGaNi PmGa

Computed at

2023-06-19 06:50:21.147728

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: agm005666324).

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 agm005666324
data_agm005666324
_cell_length_a     4.48204
_cell_length_b     7.93390
_cell_length_c     8.25200
_cell_angle_alpha  91.63082
_cell_angle_beta   74.24214
_cell_angle_gamma  73.59287
_cell_volume       269.14986
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.69303 0.67709 0.93686 1.00000
  Pm3 Pm 0.34652 0.97535 0.33160 1.00000
  Pm4 Pm 0.65348 0.02465 0.66840 1.00000
  Pm5 Pm 0.30697 0.32291 0.06314 1.00000
  Ga1 Ga 0.70860 0.25374 0.32905 1.00000
  Ga2 Ga 0.97227 0.27259 0.78287 1.00000
  Ga3 Ga 0.02773 0.72741 0.21713 1.00000
  Ga4 Ga 0.29140 0.74626 0.67095 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.41146 0.43184 0.74523 1.00000
  Ni2 Ni 0.58854 0.56816 0.25477 1.00000
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