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HEAS Data Platform · Materials Science Database

PaSi2NiIr

Alexandria ALEX

Alex-ID: agm005018681 · Space group: I-4m2 (#119)

Basic Information

Formula
PaSi2NiIr
Alex-ID
agm005018681
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
79.58
ų
Cell a
3.9947
Å
Cell b
3.9947
Å
Cell c
5.7311
Å
α angle
110.40
°
β angle
110.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSi2NiIr
Pa
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.8287
eV/atom
Corrected total energy
-39.1333
eV
Raw total energy
-39.1333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
5.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pa(SiIr)2 Pa(SiNi)2

Computed at

2022-08-04 18:06:56.958323

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: agm005018681).

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 agm005018681
data_agm005018681
_cell_length_a     3.99472
_cell_length_b     3.99472
_cell_length_c     5.73106
_cell_angle_alpha  110.39650
_cell_angle_beta   110.39650
_cell_angle_gamma  90.00000
_cell_volume       79.57520
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.61780 0.61780 0.23560 1.00000
  Si2 Si 0.38220 0.38220 0.76440 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
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