Pr3Si6(Ni2Pt)2

Alexandria ALEX

Alex-ID: agm009485992 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

Pr3Si6(Ni2Pt)2

Alex-ID

agm009485992

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

504.17

Å³

Cell a

4.1583

Cell b

4.1583

Cell c

29.1568

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Si6(Ni2Pt)2

6.00 · 20.0%

12.00 · 40.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0121

eV/atom

Formation energy

-0.8792

eV/atom

Corrected total energy

-190.7787

Raw total energy

-190.7787

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.6923

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Pr(SiNi)2 Pr2Si4NiPt3

Computed at

2025-01-03 13:09:34

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: agm009485992).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009485992
data_agm009485992
_cell_length_a     4.15835
_cell_length_b     4.15835
_cell_length_c     29.15678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.17430
_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 0.00000 0.00000 0.07931 1.00000
  Pr2 Pr 0.00000 0.00000 0.41772 1.00000
  Pr3 Pr 0.00000 0.00000 0.74816 1.00000
  Pr4 Pr 0.50000 0.50000 0.25526 1.00000
  Pr5 Pr 0.50000 0.50000 0.58611 1.00000
  Pr6 Pr 0.50000 0.50000 0.91671 1.00000
  Si1 Si 0.00000 0.50000 0.16736 1.00000
  Si2 Si 0.00000 0.50000 0.49751 1.00000
  Si3 Si 0.00000 0.50000 0.82800 1.00000
  Si4 Si 0.50000 0.00000 0.16736 1.00000
  Si5 Si 0.50000 0.00000 0.49751 1.00000
  Si6 Si 0.50000 0.00000 0.82800 1.00000
  Si7 Si 0.00000 0.00000 0.29759 1.00000
  Si8 Si 0.00000 0.00000 0.62825 1.00000
  Si9 Si 0.00000 0.00000 0.95860 1.00000
  Si10 Si 0.50000 0.50000 0.03743 1.00000
  Si11 Si 0.50000 0.50000 0.37693 1.00000
  Si12 Si 0.50000 0.50000 0.70753 1.00000
  Ni1 Ni 0.50000 0.50000 0.46002 1.00000
  Ni2 Ni 0.50000 0.50000 0.79052 1.00000
  Ni3 Ni 0.00000 0.50000 0.99800 1.00000
  Ni4 Ni 0.00000 0.50000 0.33668 1.00000
  Ni5 Ni 0.00000 0.50000 0.66741 1.00000
  Ni6 Ni 0.50000 0.00000 0.99800 1.00000
  Ni7 Ni 0.50000 0.00000 0.33668 1.00000
  Ni8 Ni 0.50000 0.00000 0.66741 1.00000
  Pt1 Pt 0.00000 0.00000 0.21110 1.00000
  Pt2 Pt 0.00000 0.00000 0.54251 1.00000
  Pt3 Pt 0.00000 0.00000 0.87292 1.00000
  Pt4 Pt 0.50000 0.50000 0.12362 1.00000

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