KNa2U3Cr6O18

Alexandria ALEX

Alex-ID: agm010937652 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNa2U3Cr6O18

Alex-ID

agm010937652

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

355.74

Å³

Cell a

5.5637

Cell b

7.6979

Cell c

9.5100

α angle

112.89

β angle

107.10

γ angle

89.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNa2U3Cr6O18

1.00 · 3.3%

2.00 · 6.7%

3.00 · 10.0%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.1889

eV/atom

Formation energy

-2.6324

eV/atom

Corrected total energy

-263.5649

Raw total energy

-238.8456

Electronic Structure

Indirect band gap

0.0942

Direct band gap

0.0993

DOS at Fermi level

10.4333

Total magnetisation

21.0005

μB

Additional Information

Prototype ID

AB2C3D6E18_11_spg1

Decomposition

NaUO3 Cr2O3 KUO3

Computed at

2024-06-24 11:36:11.439198

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: agm010937652).

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 agm010937652
data_agm010937652
_cell_length_a     5.56373
_cell_length_b     7.69786
_cell_length_c     9.51004
_cell_angle_alpha  112.89488
_cell_angle_beta   107.09560
_cell_angle_gamma  89.84286
_cell_volume       355.74435
_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 0.25730 0.26487 0.49172 1.00000
  Na1 Na 0.20995 0.77612 0.50983 1.00000
  Na2 Na 0.91019 0.88894 0.82064 1.00000
  U1 U 0.53603 0.55805 0.19236 1.00000
  U2 U 0.63627 0.05063 0.17249 1.00000
  U3 U 0.93520 0.39277 0.80869 1.00000
  Cr1 Cr 0.72692 0.00246 0.50790 1.00000
  Cr2 Cr 0.06291 0.33386 0.15843 1.00000
  Cr3 Cr 0.39667 0.66390 0.83493 1.00000
  Cr4 Cr 0.75386 0.50648 0.51107 1.00000
  Cr5 Cr 0.06413 0.82450 0.16561 1.00000
  Cr6 Cr 0.40656 0.16533 0.82893 1.00000
  O1 O 0.83809 0.37600 0.29012 1.00000
  O2 O 0.70648 0.72303 0.43992 1.00000
  O3 O 0.42627 0.94269 0.28593 1.00000
  O4 O 0.15234 0.67345 0.96981 1.00000
  O5 O 0.41883 0.36841 0.30777 1.00000
  O6 O 0.97209 0.05216 0.10342 1.00000
  O7 O 0.15996 0.61629 0.23370 1.00000
  O8 O 0.75326 0.32748 0.97302 1.00000
  O9 O 0.91660 0.97553 0.34330 1.00000
  O10 O 0.50849 0.03733 0.64063 1.00000
  O11 O 0.67675 0.72746 0.05873 1.00000
  O12 O 0.31021 0.39322 0.78356 1.00000
  O13 O 0.44070 0.96028 0.92083 1.00000
  O14 O 0.09704 0.62524 0.64882 1.00000
  O15 O 0.26737 0.31718 0.01192 1.00000
  O16 O 0.01898 0.09108 0.71444 1.00000
  O17 O 0.78017 0.27477 0.55109 1.00000
  O18 O 0.66037 0.59050 0.72038 1.00000

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