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PuMg3O6

Alexandria ALEX

Alex-ID: agm006016433 · Space group: R-3 (#148)

Basic Information

Formula
PuMg3O6
Alex-ID
agm006016433
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
243.69
ų
Cell a
6.2470
Å
Cell b
6.2470
Å
Cell c
6.2470
Å
α angle
90.94
°
β angle
90.94
°
γ angle
90.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg3O6
Pu
2.00 · 10.0%
Mg
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-3.0131
eV/atom
Corrected total energy
-157.9920
eV
Raw total energy
-149.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6963
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

PuMgO4 MgO

Computed at

2023-10-12 07:34:40

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: agm006016433).

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 agm006016433
data_agm006016433
_cell_length_a     6.24702
_cell_length_b     6.24702
_cell_length_c     6.24702
_cell_angle_alpha  90.93558
_cell_angle_beta   90.93558
_cell_angle_gamma  90.93557
_cell_volume       243.69250
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.44495 0.93662 0.75072 1.00000
  Mg2 Mg 0.93662 0.75072 0.44495 1.00000
  Mg3 Mg 0.24928 0.55505 0.06338 1.00000
  Mg4 Mg 0.75072 0.44495 0.93662 1.00000
  Mg5 Mg 0.06338 0.24928 0.55505 1.00000
  Mg6 Mg 0.55505 0.06338 0.24928 1.00000
  O1 O 0.31083 0.91849 0.07499 1.00000
  O2 O 0.08151 0.92501 0.68917 1.00000
  O3 O 0.60129 0.81304 0.45670 1.00000
  O4 O 0.92501 0.68917 0.08151 1.00000
  O5 O 0.45670 0.60129 0.81304 1.00000
  O6 O 0.18696 0.54330 0.39871 1.00000
  O7 O 0.81304 0.45670 0.60129 1.00000
  O8 O 0.54330 0.39871 0.18696 1.00000
  O9 O 0.07499 0.31083 0.91849 1.00000
  O10 O 0.39871 0.18696 0.54330 1.00000
  O11 O 0.91849 0.07499 0.31083 1.00000
  O12 O 0.68917 0.08151 0.92501 1.00000
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