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PmPu2MgRu4

Alexandria ALEX

Alex-ID: agm032126967 · Space group: R-3m (#166)

Basic Information

Formula
PmPu2MgRu4
Alex-ID
agm032126967
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.55
ų
Cell a
9.1883
Å
Cell b
9.1883
Å
Cell c
9.1883
Å
α angle
28.15
°
β angle
28.15
°
γ angle
28.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu2MgRu4
Pm
1.00 · 12.5%
Pu
2.00 · 25.0%
Mg
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.1859
eV/atom
Corrected total energy
-73.5996
eV
Raw total energy
-73.5996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7450
Total magnetisation
6.9206
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Pm2PuRu3 Pu2MgRu3 Ru Mg3Ru2

Computed at

2024-09-14 02:05:02.580253

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: agm032126967).

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 agm032126967
data_agm032126967
_cell_length_a     9.18830
_cell_length_b     9.18830
_cell_length_c     9.18830
_cell_angle_alpha  28.15207
_cell_angle_beta   28.15207
_cell_angle_gamma  28.15207
_cell_volume       152.55173
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.75875 0.75875 0.75875 1.00000
  Pu2 Pu 0.24125 0.24125 0.24125 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.39672 0.39672 0.39672 1.00000
  Ru2 Ru 0.87574 0.87574 0.87574 1.00000
  Ru3 Ru 0.12426 0.12426 0.12426 1.00000
  Ru4 Ru 0.60328 0.60328 0.60328 1.00000
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