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Pr2ZnPt3

Alexandria ALEX

Alex-ID: agm003433409 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2ZnPt3
Alex-ID
agm003433409
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
267.40
ų
Cell a
5.8344
Å
Cell b
5.8344
Å
Cell c
8.8080
Å
α angle
106.50
°
β angle
106.50
°
γ angle
98.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnPt3
Pr
4.00 · 33.3%
Zn
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.8923
eV/atom
Corrected total energy
-68.9282
eV
Raw total energy
-68.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
8.6455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Pr2Zn3Pt4 Pr3Zn2Pt7 PrPt

Computed at

2022-02-15 21:29:29.988380

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: agm003433409).

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 agm003433409
data_agm003433409
_cell_length_a     5.83437
_cell_length_b     5.83437
_cell_length_c     8.80800
_cell_angle_alpha  106.49615
_cell_angle_beta   106.49615
_cell_angle_gamma  98.20144
_cell_volume       267.39650
_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 0.75000 0.50000 1.00000
  Pr2 Pr 0.75189 0.75189 0.00000 1.00000
  Pr3 Pr 0.75000 0.25000 0.50000 1.00000
  Pr4 Pr 0.24811 0.24811 1.00000 1.00000
  Zn1 Zn 0.66544 0.66544 0.33088 1.00000
  Zn2 Zn 0.33456 0.33456 0.66912 1.00000
  Pt1 Pt 0.34039 0.82836 0.16875 1.00000
  Pt2 Pt 0.17164 0.65961 0.83125 1.00000
  Pt3 Pt 0.65961 0.17164 0.83125 1.00000
  Pt4 Pt 0.82836 0.34039 0.16875 1.00000
  Pt5 Pt 0.17608 0.17608 0.35215 1.00000
  Pt6 Pt 0.82392 0.82392 0.64785 1.00000
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