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K2AcNpO6

Alexandria ALEX

Alex-ID: agm004936331 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2AcNpO6
Alex-ID
agm004936331
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
355.07
ų
Cell a
6.3030
Å
Cell b
6.3146
Å
Cell c
8.9212
Å
α angle
90.00
°
β angle
90.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AcNpO6
K
4.00 · 20.0%
Ac
2.00 · 10.0%
Np
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0558
eV/atom
Corrected total energy
-159.1224
eV
Raw total energy
-150.6949
eV

Electronic Structure

Indirect band gap
1.1181
eV
Direct band gap
1.1181
eV
DOS at Fermi level
-0.0162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1283_spg14

Decomposition

K2AcNpO6

Computed at

2022-07-30 10:03:05.449973

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: agm004936331).

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 agm004936331
data_agm004936331
_cell_length_a     6.30304
_cell_length_b     6.31457
_cell_length_c     8.92122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.12901
_cell_angle_gamma  90.00000
_cell_volume       355.07237
_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 0.00263 0.98526 0.25010 1.00000
  K2 K 0.50263 0.51474 0.75010 1.00000
  K3 K 0.99737 0.01474 0.74990 1.00000
  K4 K 0.49737 0.48526 0.24990 1.00000
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  O1 O 0.25199 0.69812 0.02665 1.00000
  O2 O 0.75199 0.80188 0.52665 1.00000
  O3 O 0.74801 0.30188 0.97335 1.00000
  O4 O 0.24801 0.19812 0.47335 1.00000
  O5 O 0.30371 0.74721 0.47080 1.00000
  O6 O 0.80371 0.75279 0.97080 1.00000
  O7 O 0.69629 0.25279 0.52920 1.00000
  O8 O 0.19629 0.24721 0.02920 1.00000
  O9 O 0.94592 0.51080 0.22479 1.00000
  O10 O 0.44592 0.98920 0.72479 1.00000
  O11 O 0.05408 0.48920 0.77521 1.00000
  O12 O 0.55408 0.01080 0.27521 1.00000
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