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AcSbPdO6

Alexandria ALEX

Alex-ID: agm068234792 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
AcSbPdO6
Alex-ID
agm068234792
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
266.71
ų
Cell a
5.3285
Å
Cell b
5.3285
Å
Cell c
10.8465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSbPdO6
Ac
2.00 · 11.1%
Sb
2.00 · 11.1%
Pd
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2088
eV/atom
Corrected total energy
-126.1042
eV
Raw total energy
-117.6767
eV

Electronic Structure

Indirect band gap
1.7255
eV
Direct band gap
1.7255
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

AcSbPdO6

Computed at

2024-10-01 14:10:33.333936

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: agm068234792).

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 agm068234792
data_agm068234792
_cell_length_a     5.32852
_cell_length_b     5.32852
_cell_length_c     10.84648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.70607
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.25000 1.00000
  Sb2 Sb 0.33333 0.66667 0.75000 1.00000
  Pd1 Pd 0.33333 0.66667 0.25000 1.00000
  Pd2 Pd 0.66667 0.33333 0.75000 1.00000
  O1 O 0.63040 0.62814 0.14608 1.00000
  O2 O 0.99774 0.36960 0.14608 1.00000
  O3 O 0.36960 0.99774 0.64608 1.00000
  O4 O 0.00226 0.63040 0.85392 1.00000
  O5 O 0.37186 0.36960 0.35392 1.00000
  O6 O 0.99774 0.62814 0.35392 1.00000
  O7 O 0.62814 0.99774 0.85392 1.00000
  O8 O 0.63040 0.00226 0.35392 1.00000
  O9 O 0.00226 0.37186 0.64608 1.00000
  O10 O 0.37186 0.00226 0.14608 1.00000
  O11 O 0.62814 0.63040 0.64608 1.00000
  O12 O 0.36960 0.37186 0.85392 1.00000
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