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CsPuMgI6

Alexandria ALEX

Alex-ID: agm005074005 · Space group: P-31c (#163)

Basic Information

Formula
CsPuMgI6
Alex-ID
agm005074005
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
934.05
ų
Cell a
7.8967
Å
Cell b
7.8967
Å
Cell c
17.2960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuMgI6
Cs
2.00 · 11.1%
Pu
2.00 · 11.1%
Mg
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-1.1619
eV/atom
Corrected total energy
-73.0819
eV
Raw total energy
-73.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7325
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Cs2MgI4 PuI3 MgI2

Computed at

2022-08-09 03:41:03.163455

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: agm005074005).

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 agm005074005
data_agm005074005
_cell_length_a     7.89670
_cell_length_b     7.89670
_cell_length_c     17.29600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       934.04595
_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
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Mg1 Mg 0.66667 0.33333 0.25000 1.00000
  Mg2 Mg 0.33333 0.66667 0.75000 1.00000
  I1 I 0.63697 0.62194 0.15025 1.00000
  I2 I 0.98497 0.36303 0.15025 1.00000
  I3 I 0.36303 0.98497 0.65025 1.00000
  I4 I 0.01503 0.63697 0.84975 1.00000
  I5 I 0.37805 0.36303 0.34975 1.00000
  I6 I 0.98497 0.62194 0.34975 1.00000
  I7 I 0.62195 0.98497 0.84975 1.00000
  I8 I 0.63697 0.01503 0.34975 1.00000
  I9 I 0.01503 0.37806 0.65025 1.00000
  I10 I 0.37805 0.01503 0.15025 1.00000
  I11 I 0.62195 0.63697 0.65025 1.00000
  I12 I 0.36303 0.37806 0.84975 1.00000
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