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PrBeZnPt2

Alexandria ALEX

Alex-ID: agm005018024 · Space group: I-4m2 (#119)

Basic Information

Formula
PrBeZnPt2
Alex-ID
agm005018024
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
91.89
ų
Cell a
4.0342
Å
Cell b
4.0342
Å
Cell c
6.3262
Å
α angle
108.59
°
β angle
108.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBeZnPt2
Pr
1.00 · 20.0%
Be
1.00 · 20.0%
Zn
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.7044
eV/atom
Corrected total energy
-25.4865
eV
Raw total energy
-25.4865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Be5Pt PrBe2Pt3 Pr(Zn2Pt)2 PrZnPt

Computed at

2022-07-03 23:08:59.609147

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: agm005018024).

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 agm005018024
data_agm005018024
_cell_length_a     4.03417
_cell_length_b     4.03417
_cell_length_c     6.32616
_cell_angle_alpha  108.59329
_cell_angle_beta   108.59329
_cell_angle_gamma  90.00000
_cell_volume       91.89411
_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 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.62183 0.62183 0.24366 1.00000
  Pt2 Pt 0.37817 0.37817 0.75634 1.00000
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