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Pm2Ga5Ni4

Alexandria ALEX

Alex-ID: agm005666799 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2Ga5Ni4
Alex-ID
agm005666799
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
186.06
ų
Cell a
5.3268
Å
Cell b
5.2870
Å
Cell c
8.0984
Å
α angle
80.46
°
β angle
70.80
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ga5Ni4
Pm
2.00 · 18.2%
Ga
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.5304
eV/atom
Corrected total energy
-53.6182
eV
Raw total energy
-53.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_94_spg1

Decomposition

PmGa2Ni3 Ga9Ni13 Pm2Ga5Ni3

Computed at

2023-06-22 06:51:46.894795

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: agm005666799).

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 agm005666799
data_agm005666799
_cell_length_a     5.32678
_cell_length_b     5.28697
_cell_length_c     8.09838
_cell_angle_alpha  80.46338
_cell_angle_beta   70.79922
_cell_angle_gamma  59.75060
_cell_volume       186.05740
_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 0.86698 1.00000 0.26604 1.00000
  Pm2 Pm 0.13302 0.00000 0.73396 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.47525 0.31112 0.73838 1.00000
  Ni2 Ni 0.52475 0.68888 0.26162 1.00000
  Ni3 Ni 0.21363 0.31112 0.26162 1.00000
  Ni4 Ni 0.78637 0.68888 0.73838 1.00000
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