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KNpBeS3

Alexandria ALEX

Alex-ID: agm005035442 · Space group: P2_1/m (#11)

Basic Information

Formula
KNpBeS3
Alex-ID
agm005035442
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
301.55
ų
Cell a
3.8720
Å
Cell b
8.9691
Å
Cell c
9.0885
Å
α angle
107.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNpBeS3
K
2.00 · 16.7%
Np
2.00 · 16.7%
Be
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-1.5496
eV/atom
Corrected total energy
-78.8980
eV
Raw total energy
-74.9172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.5997
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

KNpS2 BeS

Computed at

2022-07-05 12:29:31.559165

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: agm005035442).

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 agm005035442
data_agm005035442
_cell_length_a     3.87197
_cell_length_b     8.96906
_cell_length_c     9.08852
_cell_angle_alpha  107.17647
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.54830
_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 0.25000 0.19644 0.22927 1.00000
  K2 K 0.75000 0.80356 0.77073 1.00000
  Np1 Np 0.25000 0.66652 0.15311 1.00000
  Np2 Np 0.75000 0.33348 0.84689 1.00000
  Be1 Be 0.25000 0.07671 0.60226 1.00000
  Be2 Be 0.75000 0.92329 0.39774 1.00000
  S1 S 0.75000 0.88779 0.16196 1.00000
  S2 S 0.25000 0.11221 0.83804 1.00000
  S3 S 0.25000 0.83679 0.47464 1.00000
  S4 S 0.75000 0.16321 0.52536 1.00000
  S5 S 0.75000 0.45424 0.15920 1.00000
  S6 S 0.25000 0.54576 0.84080 1.00000
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