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KBeNb

Alexandria ALEX

Alex-ID: agm003044232 · Space group: Cm (#8)

Basic Information

Formula
KBeNb
Alex-ID
agm003044232
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
175.69
ų
Cell a
11.9098
Å
Cell b
3.7000
Å
Cell c
4.4353
Å
α angle
114.71
°
β angle
82.32
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBeNb
Be
2.00 · 33.3%
K
2.00 · 33.3%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6346
eV/atom
Formation energy
0.5130
eV/atom
Corrected total energy
-26.7184
eV
Raw total energy
-26.7184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0815
eV
DOS at Fermi level
3.9228
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_1437_spg8

Decomposition

Be3Nb K Be2Nb3

Computed at

2023-03-28 09:08:27.072049

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: agm003044232).

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 agm003044232
data_agm003044232
_cell_length_a     11.90981
_cell_length_b     3.70002
_cell_length_c     4.43527
_cell_angle_alpha  114.70903
_cell_angle_beta   82.31959
_cell_angle_gamma  90.32026
_cell_volume       175.68515
_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
  Be1 Be 0.75688 0.92317 0.04221 1.00000
  Be2 Be 0.64653 0.34006 0.87950 1.00000
  K1 K 0.07985 0.87991 0.95007 1.00000
  K2 K 0.43844 0.05862 0.32266 1.00000
  Nb1 Nb 0.83767 0.22562 0.64467 1.00000
  Nb2 Nb 0.70141 0.62984 0.45708 1.00000
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