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KNp(BeBr4)2

Alexandria ALEX

Alex-ID: agm004893301 · Space group: R-3 (#148)

Basic Information

Formula
KNp(BeBr4)2
Alex-ID
agm004893301
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
392.43
ų
Cell a
6.6347
Å
Cell b
6.6347
Å
Cell c
10.9838
Å
α angle
72.42
°
β angle
72.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp(BeBr4)2
K
1.00 · 8.3%
Np
1.00 · 8.3%
Be
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.1922
eV/atom
Corrected total energy
-49.1851
eV
Raw total energy
-49.1851
eV

Electronic Structure

Indirect band gap
0.2378
eV
Direct band gap
0.2437
eV
DOS at Fermi level
4.7567
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

K2BeBr4 NpBr3 BeBr2

Computed at

2022-08-10 10:04:46.402810

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: agm004893301).

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 agm004893301
data_agm004893301
_cell_length_a     6.63469
_cell_length_b     6.63469
_cell_length_c     10.98378
_cell_angle_alpha  72.42091
_cell_angle_beta   72.42091
_cell_angle_gamma  60.00000
_cell_volume       392.43129
_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 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25044 0.25044 0.24868 1.00000
  Be2 Be 0.74956 0.74956 0.75132 1.00000
  Br1 Br 0.18223 0.18223 0.45330 1.00000
  Br2 Br 0.58819 0.28279 0.17298 1.00000
  Br3 Br 0.81777 0.81777 0.54670 1.00000
  Br4 Br 0.95603 0.58819 0.17298 1.00000
  Br5 Br 0.04397 0.41181 0.82702 1.00000
  Br6 Br 0.28279 0.95603 0.17298 1.00000
  Br7 Br 0.71721 0.04397 0.82702 1.00000
  Br8 Br 0.41181 0.71721 0.82702 1.00000
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