Navigation

HEAS Data Platform · Materials Science Database

PuMg3Cd2

Alexandria ALEX

Alex-ID: agm019844844 · Space group: C2/m (#12)

Basic Information

Formula
PuMg3Cd2
Alex-ID
agm019844844
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.11
ų
Cell a
9.3790
Å
Cell b
9.3790
Å
Cell c
10.3021
Å
α angle
73.62
°
β angle
106.38
°
γ angle
161.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg3Cd2
Pu
2.00 · 16.7%
Mg
6.00 · 50.0%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.0217
eV/atom
Corrected total energy
-42.1861
eV
Raw total energy
-42.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.2005
Total magnetisation
11.8498
μB

Additional Information

Prototype ID

AB2C3_904_spg12

Decomposition

Mg2Cd Pu PuCd2

Computed at

2025-04-14 03:29:19

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: agm019844844).

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 agm019844844
data_agm019844844
_cell_length_a     9.37901
_cell_length_b     9.37901
_cell_length_c     10.30214
_cell_angle_alpha  73.61900
_cell_angle_beta   106.38100
_cell_angle_gamma  161.18254
_cell_volume       280.11194
_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 0.63425 0.36575 0.63245 1.00000
  Pu2 Pu 0.36575 0.63425 0.36755 1.00000
  Mg1 Mg 0.19006 0.80994 0.37763 1.00000
  Mg2 Mg 0.55931 0.44069 0.14026 1.00000
  Mg3 Mg 0.89498 0.10502 0.09280 1.00000
  Mg4 Mg 0.10502 0.89498 0.90720 1.00000
  Mg5 Mg 0.44069 0.55931 0.85974 1.00000
  Mg6 Mg 0.80994 0.19006 0.62237 1.00000
  Cd1 Cd 0.02268 0.97732 0.36270 1.00000
  Cd2 Cd 0.97732 0.02268 0.63730 1.00000
  Cd3 Cd 0.72837 0.27163 0.13121 1.00000
  Cd4 Cd 0.27163 0.72837 0.86879 1.00000
Get direct link