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PrBe4(PdO4)3

Alexandria ALEX

Alex-ID: agm004708200 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
PrBe4(PdO4)3
Alex-ID
agm004708200
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
220.04
ų
Cell a
6.3323
Å
Cell b
6.3323
Å
Cell c
6.3323
Å
α angle
105.40
°
β angle
105.40
°
γ angle
105.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBe4(PdO4)3
Pr
1.00 · 5.0%
Be
4.00 · 20.0%
Pd
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-1.9195
eV/atom
Corrected total energy
-133.1566
eV
Raw total energy
-124.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1127
Total magnetisation
0.0204
μB

Additional Information

Prototype ID

AB3C4D12_99_spg155

Decomposition

PdO2 PdO4 Pr2Pd2O7 BeO

Computed at

2022-07-03 10:58:21.638670

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: agm004708200).

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 agm004708200
data_agm004708200
_cell_length_a     6.33231
_cell_length_b     6.33231
_cell_length_c     6.33231
_cell_angle_alpha  105.39946
_cell_angle_beta   105.39946
_cell_angle_gamma  105.39946
_cell_volume       220.04260
_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 0.92780 0.07220 0.50000 1.00000
  Be2 Be 0.07220 0.50000 0.92780 1.00000
  Be3 Be 0.50000 0.92780 0.07220 1.00000
  Be4 Be 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.56529 0.43471 0.00000 1.00000
  Pd2 Pd 0.43471 0.00000 0.56529 1.00000
  Pd3 Pd 0.00000 0.56529 0.43471 1.00000
  O1 O 0.50000 0.34574 0.65426 1.00000
  O2 O 0.91618 0.50000 0.08382 1.00000
  O3 O 0.08382 0.91618 0.50000 1.00000
  O4 O 0.50000 0.08382 0.91618 1.00000
  O5 O 0.35396 0.96108 0.22746 1.00000
  O6 O 0.22746 0.35396 0.96108 1.00000
  O7 O 0.96108 0.22746 0.35396 1.00000
  O8 O 0.64604 0.77254 0.03892 1.00000
  O9 O 0.03892 0.64604 0.77254 1.00000
  O10 O 0.77254 0.03892 0.64604 1.00000
  O11 O 0.65426 0.50000 0.34574 1.00000
  O12 O 0.34574 0.65426 0.50000 1.00000
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