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PrBePd3

Alexandria ALEX

Alex-ID: agm003720106 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PrBePd3
Alex-ID
agm003720106
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
173.36
ų
Cell a
5.6088
Å
Cell b
5.9742
Å
Cell c
5.9740
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBePd3
Pr
2.00 · 20.0%
Be
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.7029
eV/atom
Corrected total energy
-55.2059
eV
Raw total energy
-55.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.5798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1483_spg15

Decomposition

Pr2BePd6 PrBe2Pd3

Computed at

2022-04-15 11:42:22.772770

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: agm003720106).

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 agm003720106
data_agm003720106
_cell_length_a     5.60882
_cell_length_b     5.97419
_cell_length_c     5.97403
_cell_angle_alpha  119.99824
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99993
_cell_volume       173.36306
_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 0.74999 0.66671 0.33336 1.00000
  Pr2 Pr 0.25001 0.33329 0.66667 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75001 0.65198 0.82598 1.00000
  Pd2 Pd 0.24999 0.82594 0.65197 1.00000
  Pd3 Pd 0.24999 0.34802 0.17402 1.00000
  Pd4 Pd 0.75001 0.17406 0.34803 1.00000
  Pd5 Pd 0.24999 0.82595 0.17400 1.00000
  Pd6 Pd 0.75001 0.17405 0.82600 1.00000
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