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Ac3B2PdO8

Alexandria ALEX

Alex-ID: agm004667828 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3B2PdO8
Alex-ID
agm004667828
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
183.35
ų
Cell a
5.3607
Å
Cell b
5.3607
Å
Cell c
7.3676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3B2PdO8
Ac
3.00 · 21.4%
B
2.00 · 14.3%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2601
eV/atom
Formation energy
-3.0069
eV/atom
Corrected total energy
-112.6352
eV
Raw total energy
-107.0168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6973
Total magnetisation
1.0004
μB

Additional Information

Prototype ID

AB2C3D8_18_spg164

Decomposition

Ac2Pd2O5 Ac2O3 AcBO3 Pd

Computed at

2022-06-22 08:36:25.515453

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: agm004667828).

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 agm004667828
data_agm004667828
_cell_length_a     5.36067
_cell_length_b     5.36067
_cell_length_c     7.36755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.35487
_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
  Ac1 Ac 0.33333 0.66667 0.68295 1.00000
  Ac2 Ac 0.66667 0.33333 0.31705 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  B1 B 0.33333 0.66667 0.20022 1.00000
  B2 B 0.66667 0.33333 0.79978 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.99915 1.00000
  O2 O 0.66667 0.33333 0.00085 1.00000
  O3 O 0.18167 0.81833 0.27061 1.00000
  O4 O 0.81833 0.18167 0.72939 1.00000
  O5 O 0.18167 0.36335 0.27061 1.00000
  O6 O 0.81833 0.63665 0.72939 1.00000
  O7 O 0.63665 0.81833 0.27061 1.00000
  O8 O 0.36335 0.18167 0.72939 1.00000
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