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PmSm(GaNi2)2

Alexandria ALEX

Alex-ID: agm032258000 · Space group: R-3m (#166)

Basic Information

Formula
PmSm(GaNi2)2
Alex-ID
agm032258000
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.05
ų
Cell a
9.6235
Å
Cell b
9.6235
Å
Cell c
9.6235
Å
α angle
25.00
°
β angle
25.00
°
γ angle
25.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm(GaNi2)2
Pm
1.00 · 12.5%
Sm
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-42.8263
eV
Raw total energy
-42.8263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_606_spg12

Decomposition

SmGaNi2 PmGaNi2

Computed at

2025-01-15 04:14:16

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: agm032258000).

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 agm032258000
data_agm032258000
_cell_length_a     9.62349
_cell_length_b     9.62349
_cell_length_c     9.62349
_cell_angle_alpha  25.00075
_cell_angle_beta   25.00075
_cell_angle_gamma  25.00075
_cell_volume       140.04953
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.24962 0.24962 0.24962 1.00000
  Ga2 Ga 0.75038 0.75038 0.75038 1.00000
  Ni1 Ni 0.60002 0.60002 0.60002 1.00000
  Ni2 Ni 0.10071 0.10071 0.10071 1.00000
  Ni3 Ni 0.89929 0.89929 0.89929 1.00000
  Ni4 Ni 0.39998 0.39998 0.39998 1.00000
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