Navigation

HEAS Data Platform · Materials Science Database

Pr15Si10Ni7

Alexandria ALEX

Alex-ID: agm003283166 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Pr15Si10Ni7
Alex-ID
agm003283166
Elements
3
Sites
64
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,498.41
ų
Cell a
4.3816
Å
Cell b
19.8717
Å
Cell c
19.8717
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr15Si10Ni7
Pr
30.00 · 46.9%
Si
20.00 · 31.3%
Ni
14.00 · 21.9%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-372.1862
eV
Raw total energy
-372.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
62.0309
Total magnetisation
0.0191
μB

Additional Information

Prototype ID

A7B10C15_0_spg176

Decomposition

PrSiNi Pr7Si5Ni2 PrNi

Computed at

2022-05-20 18:13:52.956020

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: agm003283166).

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 agm003283166
data_agm003283166
_cell_length_a     4.38155
_cell_length_b     19.87171
_cell_length_c     19.87171
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1498.40575
_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 0.25000 0.58040 0.08211 1.00000
  Pr2 Pr 0.25000 0.01578 0.14735 1.00000
  Pr3 Pr 0.75000 0.32176 0.35566 1.00000
  Pr4 Pr 0.75000 0.64434 0.96610 1.00000
  Pr5 Pr 0.75000 0.28933 0.53386 1.00000
  Pr6 Pr 0.75000 0.67784 0.80231 1.00000
  Pr7 Pr 0.75000 0.49829 0.58040 1.00000
  Pr8 Pr 0.25000 0.85265 0.86843 1.00000
  Pr9 Pr 0.75000 0.14735 0.13157 1.00000
  Pr10 Pr 0.25000 0.32216 0.19769 1.00000
  Pr11 Pr 0.25000 0.96610 0.32176 1.00000
  Pr12 Pr 0.25000 0.75547 0.28933 1.00000
  Pr13 Pr 0.75000 0.86843 0.01578 1.00000
  Pr14 Pr 0.75000 0.03390 0.67824 1.00000
  Pr15 Pr 0.75000 0.41960 0.91789 1.00000
  Pr16 Pr 0.75000 0.19769 0.87553 1.00000
  Pr17 Pr 0.25000 0.87553 0.67784 1.00000
  Pr18 Pr 0.25000 0.71067 0.46614 1.00000
  Pr19 Pr 0.25000 0.50171 0.41960 1.00000
  Pr20 Pr 0.25000 0.35566 0.03390 1.00000
  Pr21 Pr 0.75000 0.08211 0.50171 1.00000
  Pr22 Pr 0.25000 0.53386 0.24453 1.00000
  Pr23 Pr 0.75000 0.24453 0.71067 1.00000
  Pr24 Pr 0.25000 0.67824 0.64434 1.00000
  Pr25 Pr 0.75000 0.12447 0.32216 1.00000
  Pr26 Pr 0.25000 0.13157 0.98422 1.00000
  Pr27 Pr 0.25000 0.80231 0.12447 1.00000
  Pr28 Pr 0.25000 0.91789 0.49829 1.00000
  Pr29 Pr 0.75000 0.46614 0.75547 1.00000
  Pr30 Pr 0.75000 0.98422 0.85265 1.00000
  Si1 Si 0.75000 0.48504 0.11023 1.00000
  Si2 Si 0.75000 0.44505 0.28939 1.00000
  Si3 Si 0.25000 0.28939 0.84434 1.00000
  Si4 Si 0.75000 0.88977 0.37481 1.00000
  Si5 Si 0.75000 0.80413 0.74279 1.00000
  Si6 Si 0.25000 0.37481 0.48504 1.00000
  Si7 Si 0.75000 0.66667 0.33333 1.00000
  Si8 Si 0.25000 0.06134 0.80413 1.00000
  Si9 Si 0.75000 0.62519 0.51496 1.00000
  Si10 Si 0.25000 0.51496 0.88977 1.00000
  Si11 Si 0.75000 0.93866 0.19587 1.00000
  Si12 Si 0.75000 0.71061 0.15566 1.00000
  Si13 Si 0.25000 0.11023 0.62519 1.00000
  Si14 Si 0.75000 0.25721 0.06134 1.00000
  Si15 Si 0.25000 0.74279 0.93866 1.00000
  Si16 Si 0.25000 0.33333 0.66667 1.00000
  Si17 Si 0.25000 0.19587 0.25721 1.00000
  Si18 Si 0.75000 0.84434 0.55495 1.00000
  Si19 Si 0.25000 0.55495 0.71061 1.00000
  Si20 Si 0.25000 0.15566 0.44505 1.00000
  Ni1 Ni 0.75000 0.62041 0.19956 1.00000
  Ni2 Ni 0.75000 0.39398 0.15299 1.00000
  Ni3 Ni 0.25000 0.24099 0.39398 1.00000
  Ni4 Ni 0.75000 0.84701 0.24099 1.00000
  Ni5 Ni 0.75000 0.57915 0.37959 1.00000
  Ni6 Ni 0.25000 0.19956 0.57915 1.00000
  Ni7 Ni 0.75000 0.80044 0.42085 1.00000
  Ni8 Ni 0.25000 0.37959 0.80044 1.00000
  Ni9 Ni 0.25000 0.42085 0.62041 1.00000
  Ni10 Ni 0.25000 0.60602 0.84701 1.00000
  Ni11 Ni 0.75000 0.75901 0.60602 1.00000
  Ni12 Ni 0.00000 0.00000 0.00000 1.00000
  Ni13 Ni 0.50000 0.00000 0.00000 1.00000
  Ni14 Ni 0.25000 0.15299 0.75901 1.00000
Get direct link