Navigation

HEAS Data Platform · Materials Science Database

PmSi3NiIr

Alexandria ALEX

Alex-ID: agm005043655 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmSi3NiIr
Alex-ID
agm005043655
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
222.41
ų
Cell a
5.6961
Å
Cell b
6.1541
Å
Cell c
7.0515
Å
α angle
115.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSi3NiIr
Pm
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3278
eV/atom
Formation energy
-0.5144
eV/atom
Corrected total energy
-77.5022
eV
Raw total energy
-77.5022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
3.2672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

Pm2Si5Ni3 Pm2Si5Ir3 SiNi

Computed at

2022-07-09 19:10:15.435292

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: agm005043655).

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 agm005043655
data_agm005043655
_cell_length_a     5.69614
_cell_length_b     6.15413
_cell_length_c     7.05155
_cell_angle_alpha  115.87234
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.41437
_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 0.75000 0.21029 0.42058 1.00000
  Pm2 Pm 0.25000 0.78971 0.57942 1.00000
  Si1 Si 0.25000 0.21175 0.42351 1.00000
  Si2 Si 0.00000 0.28285 0.00000 1.00000
  Si3 Si 0.50000 0.71715 1.00000 1.00000
  Si4 Si 0.50000 0.28285 0.00000 1.00000
  Si5 Si 0.00000 0.71715 1.00000 1.00000
  Si6 Si 0.75000 0.78825 0.57649 1.00000
  Ni1 Ni 0.25000 0.04325 0.08650 1.00000
  Ni2 Ni 0.75000 0.95675 0.91350 1.00000
  Ir1 Ir 0.25000 0.38981 0.77962 1.00000
  Ir2 Ir 0.75000 0.61019 0.22038 1.00000
Get direct link