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Pm2SiNi3

Alexandria ALEX

Alex-ID: agm005680801 · Space group: Imm2 (#44)

Basic Information

Formula
Pm2SiNi3
Alex-ID
agm005680801
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
112.67
ų
Cell a
4.0175
Å
Cell b
3.9715
Å
Cell c
7.6053
Å
α angle
105.14
°
β angle
105.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SiNi3
Pm
2.00 · 33.3%
Si
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.5205
eV/atom
Corrected total energy
-35.3991
eV
Raw total energy
-35.3991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
4.8606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2051_spg44

Decomposition

PmSiNi4 PmSiNi PmNi

Computed at

2023-08-25 00:09:09.899958

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: agm005680801).

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 agm005680801
data_agm005680801
_cell_length_a     4.01746
_cell_length_b     3.97154
_cell_length_c     7.60534
_cell_angle_alpha  105.13548
_cell_angle_beta   105.31472
_cell_angle_gamma  90.00000
_cell_volume       112.66776
_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 0.12716 0.12716 0.25432 1.00000
  Pm2 Pm 0.87012 0.37012 0.74024 1.00000
  Si1 Si 0.46036 0.96036 0.92073 1.00000
  Ni1 Ni 0.70733 0.70733 0.41467 1.00000
  Ni2 Ni 0.53827 0.53827 0.07653 1.00000
  Ni3 Ni 0.29675 0.79675 0.59350 1.00000
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