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KAc2PuTe4

Alexandria ALEX

Alex-ID: agm004861676 · Space group: P2/m (#10)

Basic Information

Formula
KAc2PuTe4
Alex-ID
agm004861676
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
296.56
ų
Cell a
4.6980
Å
Cell b
8.1225
Å
Cell c
8.2363
Å
α angle
70.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc2PuTe4
K
1.00 · 12.5%
Ac
2.00 · 25.0%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-1.3363
eV/atom
Corrected total energy
-46.9082
eV
Raw total energy
-46.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
18.2951
Total magnetisation
6.1316
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

AcPuTe2 KAcTe2

Computed at

2022-07-16 17:00:55.338866

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: agm004861676).

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 agm004861676
data_agm004861676
_cell_length_a     4.69802
_cell_length_b     8.12252
_cell_length_c     8.23626
_cell_angle_alpha  70.66233
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       296.56238
_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 0.00000 0.49999 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.74020 0.76180 1.00000
  Te2 Te 1.00000 0.25980 0.23820 1.00000
  Te3 Te 0.50000 0.75055 0.24079 1.00000
  Te4 Te 0.50000 0.24945 0.75921 1.00000
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