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CsPu(MgI4)2

Alexandria ALEX

Alex-ID: agm004884033 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
CsPu(MgI4)2
Alex-ID
agm004884033
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
568.78
ų
Cell a
7.6292
Å
Cell b
7.6292
Å
Cell c
11.2837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu(MgI4)2
Cs
1.00 · 8.3%
Pu
1.00 · 8.3%
Mg
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-1.0905
eV/atom
Corrected total energy
-43.8651
eV
Raw total energy
-43.8651
eV

Electronic Structure

Indirect band gap
0.0499
eV
Direct band gap
0.0593
eV
DOS at Fermi level
10.4392
Total magnetisation
4.9988
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

Cs2MgI4 PuI3 MgI2

Computed at

2023-01-08 22:37:49.597182

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: agm004884033).

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 agm004884033
data_agm004884033
_cell_length_a     7.62924
_cell_length_b     7.62924
_cell_length_c     11.28369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       568.78061
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.66667 0.33333 0.25068 1.00000
  Mg2 Mg 0.33333 0.66667 0.74932 1.00000
  I1 I 0.33333 0.66667 0.98495 1.00000
  I2 I 0.31888 0.32965 0.33220 1.00000
  I3 I 0.67035 0.98923 0.33220 1.00000
  I4 I 0.66667 0.33333 0.01505 1.00000
  I5 I 0.32965 0.01077 0.66780 1.00000
  I6 I 0.68112 0.67035 0.66780 1.00000
  I7 I 0.98923 0.31888 0.66780 1.00000
  I8 I 0.01077 0.68112 0.33220 1.00000
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