K4Pu3Mo3O20

Alexandria ALEX

Alex-ID: agm016536069 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K4Pu3Mo3O20

Alex-ID

agm016536069

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

547.95

Å³

Cell a

7.0304

Cell b

8.0127

Cell c

9.9612

α angle

102.07

β angle

93.08

γ angle

89.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Pu3Mo3O20

4.00 · 13.3%

3.00 · 10.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.5625

eV/atom

Corrected total energy

-255.9363

Raw total energy

-231.2975

Electronic Structure

Indirect band gap

0.0334

Direct band gap

0.0622

DOS at Fermi level

12.8258

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A3B3C4D20_0_spg1

Decomposition

K4Pu3Mo3O20

Computed at

2025-01-26 14:08:56

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: agm016536069).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016536069
data_agm016536069
_cell_length_a     7.03042
_cell_length_b     8.01266
_cell_length_c     9.96124
_cell_angle_alpha  102.06523
_cell_angle_beta   93.08332
_cell_angle_gamma  89.44929
_cell_volume       547.94940
_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 0.61030 0.75164 0.69589 1.00000
  K2 K 0.51661 0.21389 0.03665 1.00000
  K3 K 0.50523 0.76448 0.23802 1.00000
  K4 K 0.29462 0.30792 0.48563 1.00000
  Pu1 Pu 0.00726 0.46435 0.16363 1.00000
  Pu2 Pu 0.02195 0.97773 0.13843 1.00000
  Pu3 Pu 0.99380 0.14493 0.81173 1.00000
  Mo1 Mo 0.16402 0.64310 0.87722 1.00000
  Mo2 Mo 0.79330 0.25872 0.46346 1.00000
  Mo3 Mo 0.08989 0.81859 0.48494 1.00000
  O1 O 0.27636 0.02397 0.16007 1.00000
  O2 O 0.03725 0.45315 0.91267 1.00000
  O3 O 0.34014 0.80269 0.50697 1.00000
  O4 O 0.95831 0.24727 0.61073 1.00000
  O5 O 0.96623 0.89391 0.64108 1.00000
  O6 O 0.98961 0.61927 0.39099 1.00000
  O7 O 0.26004 0.43000 0.20034 1.00000
  O8 O 0.99056 0.19422 0.03986 1.00000
  O9 O 0.76703 0.93794 0.11716 1.00000
  O10 O 0.18721 0.59141 0.69861 1.00000
  O11 O 0.04461 0.85889 0.90582 1.00000
  O12 O 0.62504 0.09187 0.42803 1.00000
  O13 O 0.08505 0.71779 0.13087 1.00000
  O14 O 0.40202 0.66088 0.94307 1.00000
  O15 O 0.75400 0.49708 0.13317 1.00000
  O16 O 0.25022 0.14556 0.80424 1.00000
  O17 O 0.73659 0.13661 0.81326 1.00000
  O18 O 0.92556 0.26707 0.30829 1.00000
  O19 O 0.65461 0.44517 0.51060 1.00000
  O20 O 0.04411 0.97496 0.38048 1.00000

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