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PuMgSb

Alexandria ALEX

Alex-ID: agm005688984 · Space group: P2_1/m (#11)

Basic Information

Formula
PuMgSb
Alex-ID
agm005688984
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
469.00
ų
Cell a
4.3539
Å
Cell b
7.9439
Å
Cell c
13.5606
Å
α angle
89.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgSb
Pu
6.00 · 33.3%
Mg
6.00 · 33.3%
Sb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-126.6246
eV
Raw total energy
-126.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
70.3752
Total magnetisation
-13.4533
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Pu(MgSb)2 Pu4Sb3 Mg

Computed at

2023-06-17 23:16:31.064005

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: agm005688984).

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 agm005688984
data_agm005688984
_cell_length_a     4.35392
_cell_length_b     7.94390
_cell_length_c     13.56061
_cell_angle_alpha  89.49985
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.00445
_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 0.52893 0.39337 1.00000
  Pu2 Pu 0.25000 0.97813 0.71881 1.00000
  Pu3 Pu 0.75000 0.02187 0.28119 1.00000
  Pu4 Pu 0.75000 0.63308 0.08140 1.00000
  Pu5 Pu 0.25000 0.47107 0.60663 1.00000
  Pu6 Pu 0.25000 0.36692 0.91860 1.00000
  Mg1 Mg 0.25000 0.98559 0.09115 1.00000
  Mg2 Mg 0.25000 0.85860 0.45662 1.00000
  Mg3 Mg 0.75000 0.63804 0.79602 1.00000
  Mg4 Mg 0.75000 0.14140 0.54338 1.00000
  Mg5 Mg 0.25000 0.36196 0.20398 1.00000
  Mg6 Mg 0.75000 0.01441 0.90885 1.00000
  Sb1 Sb 0.25000 0.76648 0.91857 1.00000
  Sb2 Sb 0.75000 0.27541 0.74747 1.00000
  Sb3 Sb 0.75000 0.77174 0.59113 1.00000
  Sb4 Sb 0.75000 0.23352 0.08143 1.00000
  Sb5 Sb 0.25000 0.22826 0.40887 1.00000
  Sb6 Sb 0.25000 0.72459 0.25253 1.00000
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