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SrPuMg2O6

Alexandria ALEX

Alex-ID: agm004953262 · Space group: R3 (#146)

Basic Information

Formula
SrPuMg2O6
Alex-ID
agm004953262
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
132.70
ų
Cell a
5.5572
Å
Cell b
5.5566
Å
Cell c
5.9090
Å
α angle
61.95
°
β angle
61.95
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPuMg2O6
Sr
1.00 · 10.0%
Pu
1.00 · 10.0%
Mg
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-3.0716
eV/atom
Corrected total energy
-79.6760
eV
Raw total energy
-75.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.7470
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

SrPuO4 MgO

Computed at

2022-07-30 15:12:50.237032

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: agm004953262).

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 agm004953262
data_agm004953262
_cell_length_a     5.55718
_cell_length_b     5.55664
_cell_length_c     5.90898
_cell_angle_alpha  61.94649
_cell_angle_beta   61.95177
_cell_angle_gamma  60.00929
_cell_volume       132.70325
_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 0.79584 0.79577 0.61264 1.00000
  Pu1 Pu 0.32101 0.32103 0.03695 1.00000
  Mg1 Mg 0.52820 0.52809 0.41547 1.00000
  Mg2 Mg 0.01088 0.01095 0.96690 1.00000
  O1 O 0.59834 0.25323 0.23060 1.00000
  O2 O 0.25328 0.91786 0.23070 1.00000
  O3 O 0.91782 0.59836 0.23062 1.00000
  O4 O 0.34652 0.71944 0.76382 1.00000
  O5 O 0.71940 0.17038 0.76371 1.00000
  O6 O 0.17030 0.34650 0.76379 1.00000
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