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SrMoPdO6

Alexandria ALEX

Alex-ID: agm005094331 · Space group: P312 (#149)

Basic Information

Formula
SrMoPdO6
Alex-ID
agm005094331
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
130.73
ų
Cell a
5.2952
Å
Cell b
5.2956
Å
Cell c
5.3830
Å
α angle
90.01
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMoPdO6
Sr
1.00 · 11.1%
Mo
1.00 · 11.1%
Pd
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.9890
eV/atom
Corrected total energy
-65.3637
eV
Raw total energy
-57.6189
eV

Electronic Structure

Indirect band gap
1.5258
eV
Direct band gap
1.5720
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

PdO2 SrMoO4

Computed at

2022-12-22 13:27:43.442138

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: agm005094331).

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 agm005094331
data_agm005094331
_cell_length_a     5.29516
_cell_length_b     5.29562
_cell_length_c     5.38302
_cell_angle_alpha  90.00610
_cell_angle_beta   90.01276
_cell_angle_gamma  60.00249
_cell_volume       130.72653
_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
  Sr1 Sr 0.99997 0.00002 0.99999 1.00000
  Mo1 Mo 0.66662 0.66671 0.49999 1.00000
  Pd1 Pd 0.33332 0.33332 0.49999 1.00000
  O1 O 0.98874 0.38280 0.29643 1.00000
  O2 O 0.38292 0.98882 0.70365 1.00000
  O3 O 0.62842 0.38279 0.70355 1.00000
  O4 O 0.98891 0.62838 0.70354 1.00000
  O5 O 0.38267 0.62839 0.29644 1.00000
  O6 O 0.62821 0.98884 0.29632 1.00000
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