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K2PuAgI5

Alexandria ALEX

Alex-ID: agm005160986 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PuAgI5
Alex-ID
agm005160986
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
734.79
ų
Cell a
4.6690
Å
Cell b
10.7298
Å
Cell c
15.0273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuAgI5
K
4.00 · 22.2%
Pu
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-1.0480
eV/atom
Corrected total energy
-73.1402
eV
Raw total energy
-73.1402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
36.7141
Total magnetisation
12.0017
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PuI3 KI Ag

Computed at

2023-01-08 00:57:12.366187

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: agm005160986).

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 agm005160986
data_agm005160986
_cell_length_a     4.66897
_cell_length_b     10.72976
_cell_length_c     15.02726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.56641
_cell_volume       734.78634
_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
  K1 K 0.88230 0.76461 0.82775 1.00000
  K2 K 0.11317 0.22633 0.68228 1.00000
  K3 K 0.11770 0.23539 0.32775 1.00000
  K4 K 0.88683 0.77367 0.18228 1.00000
  Pu1 Pu 0.80177 0.60354 0.51801 1.00000
  Pu2 Pu 0.19823 0.39646 0.01801 1.00000
  Ag1 Ag 0.56853 0.13707 0.93770 1.00000
  Ag2 Ag 0.43147 0.86293 0.43770 1.00000
  I1 I 0.35216 0.70431 0.00805 1.00000
  I2 I 0.70114 0.40228 0.86840 1.00000
  I3 I 0.50309 0.00619 0.77351 1.00000
  I4 I 0.29308 0.58616 0.66585 1.00000
  I5 I 0.95295 0.90591 0.54242 1.00000
  I6 I 0.64784 0.29569 0.50805 1.00000
  I7 I 0.29886 0.59772 0.36840 1.00000
  I8 I 0.49691 0.99381 0.27351 1.00000
  I9 I 0.70692 0.41384 0.16585 1.00000
  I10 I 0.04705 0.09409 0.04242 1.00000
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