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Pu2MgOs

Alexandria ALEX

Alex-ID: agm003636729 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2MgOs
Alex-ID
agm003636729
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
176.32
ų
Cell a
4.9856
Å
Cell b
4.9854
Å
Cell c
8.1917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgOs
Pu
4.00 · 50.0%
Mg
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-82.6521
eV
Raw total energy
-82.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3877
Total magnetisation
20.7882
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

Pu Mg PuOs2

Computed at

2022-04-14 15:29:16.511700

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: agm003636729).

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 agm003636729
data_agm003636729
_cell_length_a     4.98560
_cell_length_b     4.98537
_cell_length_c     8.19169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00149
_cell_volume       176.32432
_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 0.33332 0.66663 0.57623 1.00000
  Pu2 Pu 0.66668 0.33337 0.42377 1.00000
  Pu3 Pu 0.66668 0.33337 0.07623 1.00000
  Pu4 Pu 0.33332 0.66663 0.92377 1.00000
  Mg1 Mg 0.00002 0.00004 0.25000 1.00000
  Mg2 Mg 0.99998 0.99996 0.75000 1.00000
  Os1 Os 0.33336 0.66671 0.25000 1.00000
  Os2 Os 0.66664 0.33329 0.75000 1.00000
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