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Pr2YBe2Pt7

Alexandria ALEX

Alex-ID: agm034085779 · Space group: C2/m (#12)

Basic Information

Formula
Pr2YBe2Pt7
Alex-ID
agm034085779
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.29
ų
Cell a
4.0952
Å
Cell b
4.0952
Å
Cell c
13.2702
Å
α angle
84.22
°
β angle
84.22
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YBe2Pt7
Pr
2.00 · 16.7%
Y
1.00 · 8.3%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.9566
eV/atom
Corrected total energy
-77.5788
eV
Raw total energy
-77.5788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Pr3Be2Pt7 PrBe2Pt3 YPt2

Computed at

2024-09-13 11:03:10.116390

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: agm034085779).

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 agm034085779
data_agm034085779
_cell_length_a     4.09525
_cell_length_b     4.09525
_cell_length_c     13.27022
_cell_angle_alpha  84.21676
_cell_angle_beta   84.21676
_cell_angle_gamma  89.63632
_cell_volume       220.29417
_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 0.10463 0.10463 0.15165 1.00000
  Pr2 Pr 0.89537 0.89537 0.84835 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.41890 0.41890 0.74756 1.00000
  Be2 Be 0.58110 0.58110 0.25244 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.62998 0.62998 0.07805 1.00000
  Pt3 Pt 0.37002 0.37002 0.92195 1.00000
  Pt4 Pt 0.55181 0.05299 0.33576 1.00000
  Pt5 Pt 0.05299 0.55181 0.33576 1.00000
  Pt6 Pt 0.94701 0.44819 0.66424 1.00000
  Pt7 Pt 0.44819 0.94701 0.66424 1.00000
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