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K2BeH6Au

Alexandria ALEX

Alex-ID: agm075775360 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2BeH6Au
Alex-ID
agm075775360
Elements
4
Sites
30
Space group
P1 (#1)
Crystal system
triclinic
Volume
419.93
ų
Cell a
5.9727
Å
Cell b
5.7858
Å
Cell c
14.0749
Å
α angle
85.91
°
β angle
91.38
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BeH6Au
K
6.00 · 20.0%
Be
3.00 · 10.0%
H
18.00 · 60.0%
Au
3.00 · 10.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.2021
eV/atom
Corrected total energy
-92.0035
eV
Raw total energy
-92.0035
eV

Electronic Structure

Indirect band gap
0.2310
eV
Direct band gap
0.4728
eV
DOS at Fermi level
0.9958
Total magnetisation
1.0264
μB

Additional Information

Prototype ID

ABC2D6_3385_spg1

Decomposition

KH2Au KH6Au KBeH3

Computed at

2025-05-27 19:34:58

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: agm075775360).

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 agm075775360
data_agm075775360
_cell_length_a     5.97269
_cell_length_b     5.78577
_cell_length_c     14.07491
_cell_angle_alpha  85.91302
_cell_angle_beta   91.37749
_cell_angle_gamma  120.04187
_cell_volume       419.93214
_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 0.03010 0.00174 0.73595 1.00000
  K2 K 0.94398 0.95370 0.23638 1.00000
  K3 K 0.63479 0.27712 0.41303 1.00000
  K4 K 0.69434 0.34318 0.89574 1.00000
  K5 K 0.30456 0.67237 0.07066 1.00000
  K6 K 0.35189 0.65372 0.58201 1.00000
  Be1 Be 0.08895 0.10011 0.98253 1.00000
  Be2 Be 0.76551 0.40484 0.65551 1.00000
  Be3 Be 0.25114 0.53748 0.33991 1.00000
  H1 H 0.98178 0.49592 0.72123 1.00000
  H2 H 0.01054 0.45106 0.27074 1.00000
  H3 H 0.52403 0.92376 0.77490 1.00000
  H4 H 0.45366 0.02235 0.21314 1.00000
  H5 H 0.54523 0.39436 0.69901 1.00000
  H6 H 0.43538 0.54426 0.27640 1.00000
  H7 H 0.71705 0.80365 0.42519 1.00000
  H8 H 0.87695 0.10435 0.02494 1.00000
  H9 H 0.11955 0.26831 0.40123 1.00000
  H10 H 0.18616 0.34433 0.90391 1.00000
  H11 H 0.24333 0.74181 0.38663 1.00000
  H12 H 0.06900 0.89228 0.92871 1.00000
  H13 H 0.30821 0.18896 0.05062 1.00000
  H14 H 0.25628 0.11138 0.55329 1.00000
  H15 H 0.77802 0.60144 0.08451 1.00000
  H16 H 0.86357 0.66091 0.57660 1.00000
  H17 H 0.87637 0.40768 0.22776 1.00000
  H18 H 0.74861 0.19820 0.59943 1.00000
  Au1 Au 0.98692 0.95586 0.48978 1.00000
  Au2 Au 0.60178 0.30690 0.14458 1.00000
  Au3 Au 0.35231 0.63799 0.83570 1.00000
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