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HEAS Data Platform · Materials Science Database

Pr8Ni17Sb14

Alexandria ALEX

Alex-ID: agm017128946 · Space group: I4cm (#108)

Alexandria Database API

Basic Information

Formula
Pr8Ni17Sb14
Alex-ID
agm017128946
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,539.95
ų
Cell a
13.3997
Å
Cell b
13.3997
Å
Cell c
13.3997
Å
α angle
125.43
°
β angle
125.43
°
γ angle
80.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ni17Sb14
Pr
16.00 · 20.5%
Ni
34.00 · 43.6%
Sb
28.00 · 35.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6495
eV/atom
Corrected total energy
-439.2834
eV
Raw total energy
-439.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
38.8620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B14C17_0_spg108

Decomposition

Pr8Ni17Sb14

Computed at

2024-08-08 19:18:25.872129

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: agm017128946).

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 agm017128946
data_agm017128946
_cell_length_a     13.39973
_cell_length_b     13.39973
_cell_length_c     13.39973
_cell_angle_alpha  125.42637
_cell_angle_beta   125.42637
_cell_angle_gamma  80.83301
_cell_volume       1539.95395
_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 0.43326 0.93326 0.00734 1.00000
  Pr2 Pr 0.92592 0.42592 0.99266 1.00000
  Pr3 Pr 0.93326 0.92592 0.50000 1.00000
  Pr4 Pr 0.42592 0.43326 0.50000 1.00000
  Pr5 Pr 0.17475 0.17475 0.00000 1.00000
  Pr6 Pr 0.67475 0.67475 0.00000 1.00000
  Pr7 Pr 0.18148 0.68148 0.50000 1.00000
  Pr8 Pr 0.68148 0.18148 0.50000 1.00000
  Pr9 Pr 0.17423 0.42076 0.74717 1.00000
  Pr10 Pr 0.67359 0.42706 0.25283 1.00000
  Pr11 Pr 0.42076 0.67359 0.24653 1.00000
  Pr12 Pr 0.17359 0.92076 0.24653 1.00000
  Pr13 Pr 0.42706 0.17423 0.75347 1.00000
  Pr14 Pr 0.67423 0.92706 0.75347 1.00000
  Pr15 Pr 0.92706 0.17359 0.25283 1.00000
  Pr16 Pr 0.92076 0.67423 0.74717 1.00000
  Ni1 Ni 0.85731 0.09701 0.72887 1.00000
  Ni2 Ni 0.36814 0.12844 0.27113 1.00000
  Ni3 Ni 0.09701 0.36814 0.23971 1.00000
  Ni4 Ni 0.86814 0.59701 0.23971 1.00000
  Ni5 Ni 0.12844 0.85731 0.76029 1.00000
  Ni6 Ni 0.35731 0.62844 0.76029 1.00000
  Ni7 Ni 0.62844 0.86814 0.27113 1.00000
  Ni8 Ni 0.59701 0.35731 0.72887 1.00000
  Ni9 Ni 0.67877 0.17877 0.25718 1.00000
  Ni10 Ni 0.92159 0.42159 0.74282 1.00000
  Ni11 Ni 0.17877 0.92159 0.50000 1.00000
  Ni12 Ni 0.42159 0.67877 0.50000 1.00000
  Ni13 Ni 0.42656 0.92656 0.25001 1.00000
  Ni14 Ni 0.67655 0.17655 0.74999 1.00000
  Ni15 Ni 0.92656 0.67655 0.50000 1.00000
  Ni16 Ni 0.17655 0.42656 0.50000 1.00000
  Ni17 Ni 0.74779 0.24779 0.02491 1.00000
  Ni18 Ni 0.22288 0.72288 0.97509 1.00000
  Ni19 Ni 0.24779 0.22288 0.50000 1.00000
  Ni20 Ni 0.72288 0.74779 0.50000 1.00000
  Ni21 Ni 0.18169 0.17816 0.75698 1.00000
  Ni22 Ni 0.42118 0.42471 0.24302 1.00000
  Ni23 Ni 0.17816 0.42118 0.99647 1.00000
  Ni24 Ni 0.92118 0.67816 0.99647 1.00000
  Ni25 Ni 0.42471 0.18169 0.00353 1.00000
  Ni26 Ni 0.68169 0.92471 0.00353 1.00000
  Ni27 Ni 0.92471 0.92118 0.24302 1.00000
  Ni28 Ni 0.67816 0.68169 0.75698 1.00000
  Ni29 Ni 0.17921 0.67921 0.25094 1.00000
  Ni30 Ni 0.42827 0.92827 0.74906 1.00000
  Ni31 Ni 0.67921 0.42827 0.50000 1.00000
  Ni32 Ni 0.92827 0.17921 0.50000 1.00000
  Ni33 Ni 0.00006 0.00006 0.00000 1.00000
  Ni34 Ni 0.50006 0.50006 0.00000 1.00000
  Sb1 Sb 0.23908 0.98619 0.75328 1.00000
  Sb2 Sb 0.23291 0.48580 0.24672 1.00000
  Sb3 Sb 0.98619 0.23291 0.74711 1.00000
  Sb4 Sb 0.73291 0.48619 0.74711 1.00000
  Sb5 Sb 0.48580 0.23908 0.25289 1.00000
  Sb6 Sb 0.73908 0.98580 0.25289 1.00000
  Sb7 Sb 0.98580 0.73291 0.24672 1.00000
  Sb8 Sb 0.48619 0.73908 0.75328 1.00000
  Sb9 Sb 0.92824 0.90690 0.72876 1.00000
  Sb10 Sb 0.17813 0.19947 0.27124 1.00000
  Sb11 Sb 0.90690 0.17813 0.97866 1.00000
  Sb12 Sb 0.67813 0.40690 0.97866 1.00000
  Sb13 Sb 0.19947 0.92824 0.02134 1.00000
  Sb14 Sb 0.42824 0.69947 0.02134 1.00000
  Sb15 Sb 0.69947 0.67813 0.27124 1.00000
  Sb16 Sb 0.40690 0.42824 0.72876 1.00000
  Sb17 Sb 0.37231 0.37231 0.00000 1.00000
  Sb18 Sb 0.87231 0.87231 0.00000 1.00000
  Sb19 Sb 0.94709 0.44709 0.31200 1.00000
  Sb20 Sb 0.13509 0.63509 0.68800 1.00000
  Sb21 Sb 0.44709 0.13509 0.50000 1.00000
  Sb22 Sb 0.63509 0.94709 0.50000 1.00000
  Sb23 Sb 0.37007 0.87007 0.50000 1.00000
  Sb24 Sb 0.87007 0.37007 0.50000 1.00000
  Sb25 Sb 0.61590 0.11590 0.00513 1.00000
  Sb26 Sb 0.11077 0.61077 0.99487 1.00000
  Sb27 Sb 0.11590 0.11077 0.50000 1.00000
  Sb28 Sb 0.61077 0.61590 0.50000 1.00000
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