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KSc(BeH4)2

Alexandria ALEX

Alex-ID: agm007405486 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KSc(BeH4)2
Alex-ID
agm007405486
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.62
ų
Cell a
6.9474
Å
Cell b
6.9474
Å
Cell c
6.9474
Å
α angle
37.72
°
β angle
37.72
°
γ angle
37.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc(BeH4)2
K
1.00 · 8.3%
Sc
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.3520
eV/atom
Corrected total energy
-45.0279
eV
Raw total energy
-45.0279
eV

Electronic Structure

Indirect band gap
2.5309
eV
Direct band gap
2.6467
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

KBeH3 ScH3 BeH2

Computed at

2024-08-25 00:11:22.698953

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: agm007405486).

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 agm007405486
data_agm007405486
_cell_length_a     6.94736
_cell_length_b     6.94736
_cell_length_c     6.94736
_cell_angle_alpha  37.72279
_cell_angle_beta   37.72279
_cell_angle_gamma  37.72279
_cell_volume       112.62167
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.22482 0.22482 0.22482 1.00000
  Be2 Be 0.77518 0.77518 0.77518 1.00000
  H1 H 0.15081 0.15081 0.15081 1.00000
  H2 H 0.90619 0.42107 0.42107 1.00000
  H3 H 0.84919 0.84919 0.84919 1.00000
  H4 H 0.42107 0.42107 0.90619 1.00000
  H5 H 0.57893 0.57893 0.09381 1.00000
  H6 H 0.42107 0.90619 0.42107 1.00000
  H7 H 0.57893 0.09381 0.57893 1.00000
  H8 H 0.09381 0.57893 0.57893 1.00000
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