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Pm8GaNi2

Alexandria ALEX

Alex-ID: agm006019297 · Space group: C2/m (#12)

Basic Information

Formula
Pm8GaNi2
Alex-ID
agm006019297
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.91
ų
Cell a
5.5303
Å
Cell b
8.0300
Å
Cell c
8.0300
Å
α angle
115.10
°
β angle
98.33
°
γ angle
98.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8GaNi2
Pm
8.00 · 72.7%
Ga
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-53.8670
eV
Raw total energy
-53.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Pm5Ga3 Pm3Ni Pm

Computed at

2023-09-27 18:04:34

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: agm006019297).

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 agm006019297
data_agm006019297
_cell_length_a     5.53028
_cell_length_b     8.02996
_cell_length_c     8.02995
_cell_angle_alpha  115.10272
_cell_angle_beta   98.33183
_cell_angle_gamma  98.33183
_cell_volume       310.91323
_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 0.57383 0.33574 0.08390 1.00000
  Pm2 Pm 0.57383 0.08390 0.33574 1.00000
  Pm3 Pm 0.18716 0.38786 0.38786 1.00000
  Pm4 Pm 0.99987 0.24161 0.76357 1.00000
  Pm5 Pm 0.99987 0.76357 0.24161 1.00000
  Pm6 Pm 0.81233 0.61834 0.61834 1.00000
  Pm7 Pm 0.42487 0.92229 0.67073 1.00000
  Pm8 Pm 0.42487 0.67073 0.92229 1.00000
  Ga1 Ga 0.00244 0.00285 0.00285 1.00000
  Ni1 Ni 0.50030 0.70381 0.30324 1.00000
  Ni2 Ni 0.50030 0.30324 0.70381 1.00000
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