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PmSi2NiRu

Alexandria ALEX

Alex-ID: agm005018203 · Space group: I-4m2 (#119)

Basic Information

Formula
PmSi2NiRu
Alex-ID
agm005018203
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
82.00
ų
Cell a
4.0180
Å
Cell b
4.0180
Å
Cell c
5.8197
Å
α angle
110.19
°
β angle
110.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSi2NiRu
Pm
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.8379
eV/atom
Corrected total energy
-34.8460
eV
Raw total energy
-34.8460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pm(SiNi)2 Pm(SiRu)2

Computed at

2022-07-05 03:35:18.939208

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: agm005018203).

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 agm005018203
data_agm005018203
_cell_length_a     4.01801
_cell_length_b     4.01801
_cell_length_c     5.81965
_cell_angle_alpha  110.19465
_cell_angle_beta   110.19465
_cell_angle_gamma  90.00000
_cell_volume       81.99723
_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
  Si1 Si 0.62640 0.62640 0.25279 1.00000
  Si2 Si 0.37360 0.37360 0.74721 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
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