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KBe2H8Se

Alexandria ALEX

Alex-ID: agm007440967 · Space group: P1 (#1)

Basic Information

Formula
KBe2H8Se
Alex-ID
agm007440967
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.70
ų
Cell a
4.4370
Å
Cell b
6.5460
Å
Cell c
6.0100
Å
α angle
79.05
°
β angle
75.30
°
γ angle
76.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBe2H8Se
K
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-39.3946
eV
Raw total energy
-39.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2079_spg1

Decomposition

BeH4 K2BeSe2 H2

Computed at

2024-02-10 18:47:22

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: agm007440967).

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 agm007440967
data_agm007440967
_cell_length_a     4.43701
_cell_length_b     6.54600
_cell_length_c     6.01001
_cell_angle_alpha  79.04844
_cell_angle_beta   75.30228
_cell_angle_gamma  76.68726
_cell_volume       162.69670
_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 0.83130 0.41918 0.48044 1.00000
  Be1 Be 0.46752 0.07448 0.29249 1.00000
  Be2 Be 0.24179 0.86012 0.50786 1.00000
  H1 H 0.01807 0.92794 0.73435 1.00000
  H2 H 0.53093 0.93367 0.50762 1.00000
  H3 H 0.47639 0.28638 0.27243 1.00000
  H4 H 0.02049 0.81057 0.11440 1.00000
  H5 H 0.24351 0.64907 0.50383 1.00000
  H6 H 0.14868 0.38382 0.85641 1.00000
  H7 H 0.15156 0.26606 0.87898 1.00000
  H8 H 0.14376 0.03022 0.32817 1.00000
  Se1 Se 0.72600 0.85848 0.02302 1.00000
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