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HEAS Data Platform · Materials Science Database

PrSi3NiOs

Alexandria ALEX

Alex-ID: agm005043684 · Space group: Cmcm (#63)

Basic Information

Formula
PrSi3NiOs
Alex-ID
agm005043684
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.71
ų
Cell a
5.6922
Å
Cell b
6.2468
Å
Cell c
6.9486
Å
α angle
116.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSi3NiOs
Pr
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
-0.3738
eV/atom
Corrected total energy
-80.6193
eV
Raw total energy
-80.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

Pr2Si5Ni2Os Pr2Si5Os3 Pr(SiNi)2 Si3Os2

Computed at

2022-07-09 19:11:45.710672

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: agm005043684).

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 agm005043684
data_agm005043684
_cell_length_a     5.69221
_cell_length_b     6.24685
_cell_length_c     6.94860
_cell_angle_alpha  116.71188
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.71209
_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
  Pr1 Pr 0.75000 0.25585 0.51170 1.00000
  Pr2 Pr 0.25000 0.74415 0.48830 1.00000
  Si1 Si 0.25000 0.22086 0.44172 1.00000
  Si2 Si 0.00000 0.30380 1.00000 1.00000
  Si3 Si 0.50000 0.69620 0.00000 1.00000
  Si4 Si 0.50000 0.30380 1.00000 1.00000
  Si5 Si 0.00000 0.69620 0.00000 1.00000
  Si6 Si 0.75000 0.77914 0.55828 1.00000
  Ni1 Ni 0.25000 0.39123 0.78246 1.00000
  Ni2 Ni 0.75000 0.60877 0.21754 1.00000
  Os1 Os 0.25000 0.04146 0.08293 1.00000
  Os2 Os 0.75000 0.95854 0.91707 1.00000
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