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CsPuMgF6

Alexandria ALEX

Alex-ID: agm005072437 · Space group: Imma (#74)

Basic Information

Formula
CsPuMgF6
Alex-ID
agm005072437
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
320.78
ų
Cell a
7.6020
Å
Cell b
8.0721
Å
Cell c
7.6200
Å
α angle
121.98
°
β angle
119.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuMgF6
Cs
2.00 · 11.1%
Pu
2.00 · 11.1%
Mg
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-3.7007
eV/atom
Corrected total energy
-117.2249
eV
Raw total energy
-117.2249
eV

Electronic Structure

Indirect band gap
0.1871
eV
Direct band gap
0.1965
eV
DOS at Fermi level
7.7321
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_294_spg74

Decomposition

CsPu2F7 Cs4Mg3F10 MgF2

Computed at

2022-08-07 05:08:57.695713

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: agm005072437).

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 agm005072437
data_agm005072437
_cell_length_a     7.60202
_cell_length_b     8.07208
_cell_length_c     7.62000
_cell_angle_alpha  121.98273
_cell_angle_beta   119.92195
_cell_angle_gamma  90.00000
_cell_volume       320.78311
_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 0.91077 0.66077 0.82155 1.00000
  Cs2 Cs 0.08923 0.33923 0.17845 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  F1 F 0.39236 0.64236 0.78472 1.00000
  F2 F 0.70320 0.95320 0.40640 1.00000
  F3 F 0.86980 0.04442 0.22929 1.00000
  F4 F 0.35948 0.68487 0.22929 1.00000
  F5 F 0.35948 0.04442 0.22929 1.00000
  F6 F 0.86980 0.68487 0.22929 1.00000
  F7 F 0.60764 0.35764 0.21528 1.00000
  F8 F 0.29680 0.04680 0.59360 1.00000
  F9 F 0.13020 0.95558 0.77071 1.00000
  F10 F 0.64052 0.31513 0.77071 1.00000
  F11 F 0.64052 0.95558 0.77071 1.00000
  F12 F 0.13020 0.31513 0.77071 1.00000
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