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PuMgIr

Alexandria ALEX

Alex-ID: agm068901807 · Space group: Pnma (#62)

Basic Information

Formula
PuMgIr
Alex-ID
agm068901807
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
246.32
ų
Cell a
4.0352
Å
Cell b
7.0776
Å
Cell c
8.6250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgIr
Pu
4.00 · 33.3%
Mg
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.4447
eV/atom
Corrected total energy
-104.4869
eV
Raw total energy
-104.4869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
35.2187
Total magnetisation
20.9382
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

PuMgIr

Computed at

2025-01-02 16:59:51

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: agm068901807).

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 agm068901807
data_agm068901807
_cell_length_a     4.03520
_cell_length_b     7.07758
_cell_length_c     8.62499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.32471
_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 0.75000 0.03826 0.82562 1.00000
  Pu2 Pu 0.25000 0.46174 0.32562 1.00000
  Pu3 Pu 0.25000 0.96174 0.17438 1.00000
  Pu4 Pu 0.75000 0.53826 0.67438 1.00000
  Mg1 Mg 0.25000 0.86641 0.55390 1.00000
  Mg2 Mg 0.75000 0.13359 0.44610 1.00000
  Mg3 Mg 0.75000 0.63359 0.05390 1.00000
  Mg4 Mg 0.25000 0.36641 0.94610 1.00000
  Ir1 Ir 0.75000 0.24875 0.14240 1.00000
  Ir2 Ir 0.75000 0.74875 0.35760 1.00000
  Ir3 Ir 0.25000 0.75125 0.85760 1.00000
  Ir4 Ir 0.25000 0.25125 0.64240 1.00000
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