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CaBePdO5

Alexandria ALEX

Alex-ID: agm005066254 · Space group: C2/c (#15)

Basic Information

Formula
CaBePdO5
Alex-ID
agm005066254
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.20
ų
Cell a
5.5444
Å
Cell b
5.5444
Å
Cell c
7.0707
Å
α angle
105.33
°
β angle
105.33
°
γ angle
108.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBePdO5
Ca
2.00 · 12.5%
Be
2.00 · 12.5%
Pd
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
-1.8177
eV/atom
Corrected total energy
-100.5067
eV
Raw total energy
-93.4838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
8.9452
Total magnetisation
4.0173
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

CaO8 Ca6PdO8 Ca2Pd3O8 BeO

Computed at

2022-07-12 12:34:52.565565

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: agm005066254).

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 agm005066254
data_agm005066254
_cell_length_a     5.54443
_cell_length_b     5.54443
_cell_length_c     7.07072
_cell_angle_alpha  105.32892
_cell_angle_beta   105.32892
_cell_angle_gamma  108.26639
_cell_volume       184.20125
_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
  Ca1 Ca 0.34200 0.65800 0.25000 1.00000
  Ca2 Ca 0.65800 0.34200 0.75000 1.00000
  Be1 Be 0.70309 0.29691 0.25000 1.00000
  Be2 Be 0.29691 0.70309 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.08728 0.91272 0.25000 1.00000
  O2 O 0.91272 0.08728 0.75000 1.00000
  O3 O 0.90577 0.31365 0.12386 1.00000
  O4 O 0.09423 0.68635 0.87614 1.00000
  O5 O 0.68635 0.09423 0.37614 1.00000
  O6 O 0.31365 0.90577 0.62386 1.00000
  O7 O 0.74460 0.60074 0.41272 1.00000
  O8 O 0.25540 0.39926 0.58728 1.00000
  O9 O 0.39926 0.25540 0.08728 1.00000
  O10 O 0.60074 0.74460 0.91272 1.00000
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