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Pr3ZnP2Pt9

Alexandria ALEX

Alex-ID: agm004675862 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3ZnP2Pt9
Alex-ID
agm004675862
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
313.32
ų
Cell a
6.2617
Å
Cell b
6.2617
Å
Cell c
9.2270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ZnP2Pt9
Pr
3.00 · 20.0%
Zn
1.00 · 6.7%
P
2.00 · 13.3%
Pt
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.6893
eV/atom
Corrected total energy
-91.5811
eV
Raw total energy
-91.5810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_89_spg164

Decomposition

Pr15Pt32 PrPPt3 ZnPt PrPPt

Computed at

2022-07-01 09:50:46.125113

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: agm004675862).

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 agm004675862
data_agm004675862
_cell_length_a     6.26174
_cell_length_b     6.26174
_cell_length_c     9.22705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       313.31662
_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 0.33333 0.66667 0.68393 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66667 0.33333 0.31607 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33333 0.66667 0.17466 1.00000
  P2 P 0.66667 0.33333 0.82534 1.00000
  Pt1 Pt 0.85281 0.14719 0.71647 1.00000
  Pt2 Pt 0.85281 0.70562 0.71647 1.00000
  Pt3 Pt 0.29438 0.14719 0.71647 1.00000
  Pt4 Pt 0.70562 0.85281 0.28353 1.00000
  Pt5 Pt 0.14719 0.29438 0.28353 1.00000
  Pt6 Pt 0.14719 0.85281 0.28353 1.00000
  Pt7 Pt 0.50000 0.00000 0.00000 1.00000
  Pt8 Pt 0.00000 0.50000 0.00000 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
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