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KRb2(NpSe2)3

Alexandria ALEX

Alex-ID: agm077724781 · Space group: C2/m (#12)

Basic Information

Formula
KRb2(NpSe2)3
Alex-ID
agm077724781
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.07
ų
Cell a
10.2812
Å
Cell b
10.2812
Å
Cell c
9.3271
Å
α angle
71.06
°
β angle
108.94
°
γ angle
155.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2(NpSe2)3
K
1.00 · 8.3%
Rb
2.00 · 16.7%
Np
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-1.2215
eV/atom
Corrected total energy
-77.4612
eV
Raw total energy
-77.4612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
26.7381
Total magnetisation
-3.8985
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KNpSe2 RbNpSe2

Computed at

2025-03-29 08:25:46

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: agm077724781).

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 agm077724781
data_agm077724781
_cell_length_a     10.28116
_cell_length_b     10.28116
_cell_length_c     9.32714
_cell_angle_alpha  71.06099
_cell_angle_beta   108.93901
_cell_angle_gamma  155.87845
_cell_volume       380.07343
_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 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.83358 0.16642 0.66658 1.00000
  Rb2 Rb 0.16642 0.83358 0.33342 1.00000
  Np1 Np 0.83260 0.16740 0.16438 1.00000
  Np2 Np 0.16740 0.83260 0.83562 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.98844 0.01156 0.27530 1.00000
  Se2 Se 0.01156 0.98844 0.72470 1.00000
  Se3 Se 0.34405 0.65595 0.38442 1.00000
  Se4 Se 0.65595 0.34405 0.61558 1.00000
  Se5 Se 0.32243 0.67757 0.94568 1.00000
  Se6 Se 0.67757 0.32243 0.05432 1.00000
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