K2BeH4(SeO5)2

Alexandria ALEX

Alex-ID: agm005269732 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2BeH4(SeO5)2

Alex-ID

agm005269732

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,065.63

Å³

Cell a

12.0657

Cell b

7.6163

Cell c

11.6600

α angle

83.99

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2BeH4(SeO5)2

8.00 · 10.5%

4.00 · 5.3%

16.00 · 21.1%

8.00 · 10.5%

40.00 · 52.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.6941

eV/atom

Corrected total energy

-430.5605

Raw total energy

-402.4689

Electronic Structure

Indirect band gap

3.5990

Direct band gap

3.5990

DOS at Fermi level

0.0000

Total magnetisation

0.5673

μB

Additional Information

Prototype ID

AB2C2D4E10_5_spg14

Decomposition

K2BeH4(SeO5)2

Computed at

2023-01-19 14:04:04.264724

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: agm005269732).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005269732
data_agm005269732
_cell_length_a     12.06571
_cell_length_b     7.61633
_cell_length_c     11.66000
_cell_angle_alpha  83.99373
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1065.62999
_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 0.75802 0.98613 0.90501 1.00000
  K2 K 0.25802 0.51387 0.09499 1.00000
  K3 K 0.24198 0.01387 0.09499 1.00000
  K4 K 0.74198 0.48613 0.90501 1.00000
  K5 K 0.90215 0.32975 0.60886 1.00000
  K6 K 0.40215 0.17025 0.39114 1.00000
  K7 K 0.09785 0.67025 0.39114 1.00000
  K8 K 0.59785 0.82975 0.60886 1.00000
  Be1 Be 0.91533 0.08421 0.23701 1.00000
  Be2 Be 0.41533 0.41579 0.76299 1.00000
  Be3 Be 0.08467 0.91579 0.76299 1.00000
  Be4 Be 0.58467 0.58421 0.23701 1.00000
  H1 H 0.81062 0.04213 0.40184 1.00000
  H2 H 0.31062 0.45787 0.59816 1.00000
  H3 H 0.18938 0.95787 0.59816 1.00000
  H4 H 0.68938 0.54213 0.40184 1.00000
  H5 H 0.73091 0.10314 0.28873 1.00000
  H6 H 0.23091 0.39686 0.71127 1.00000
  H7 H 0.26909 0.89686 0.71127 1.00000
  H8 H 0.76909 0.60314 0.28873 1.00000
  H9 H 0.91752 0.39278 0.19184 1.00000
  H10 H 0.41752 0.10722 0.80816 1.00000
  H11 H 0.08248 0.60722 0.80816 1.00000
  H12 H 0.58248 0.89278 0.19184 1.00000
  H13 H 0.99021 0.28959 0.10096 1.00000
  H14 H 0.49021 0.21041 0.89904 1.00000
  H15 H 0.00979 0.71041 0.89904 1.00000
  H16 H 0.50979 0.78959 0.10096 1.00000
  Se1 Se 0.94704 0.74794 0.12371 1.00000
  Se2 Se 0.44704 0.75206 0.87629 1.00000
  Se3 Se 0.05296 0.25206 0.87629 1.00000
  Se4 Se 0.55296 0.24794 0.12371 1.00000
  Se5 Se 0.88687 0.84066 0.62875 1.00000
  Se6 Se 0.38687 0.65934 0.37125 1.00000
  Se7 Se 0.11313 0.15934 0.37125 1.00000
  Se8 Se 0.61313 0.34066 0.62875 1.00000
  O1 O 0.08382 0.74972 0.13322 1.00000
  O2 O 0.58382 0.75028 0.86678 1.00000
  O3 O 0.91618 0.25028 0.86678 1.00000
  O4 O 0.41618 0.24972 0.13322 1.00000
  O5 O 0.90462 0.70028 0.99384 1.00000
  O6 O 0.40462 0.79972 0.00616 1.00000
  O7 O 0.09538 0.29972 0.00616 1.00000
  O8 O 0.59538 0.20028 0.99384 1.00000
  O9 O 0.89703 0.59983 0.22836 1.00000
  O10 O 0.39703 0.90017 0.77164 1.00000
  O11 O 0.10297 0.40017 0.77164 1.00000
  O12 O 0.60297 0.09983 0.22836 1.00000
  O13 O 0.89058 0.94851 0.13775 1.00000
  O14 O 0.39058 0.55149 0.86225 1.00000
  O15 O 0.10942 0.05149 0.86225 1.00000
  O16 O 0.60942 0.44851 0.13775 1.00000
  O17 O 0.95429 0.68696 0.56660 1.00000
  O18 O 0.45429 0.81304 0.43340 1.00000
  O19 O 0.04571 0.31304 0.43340 1.00000
  O20 O 0.54571 0.18696 0.56660 1.00000
  O21 O 0.80548 0.75480 0.73539 1.00000
  O22 O 0.30548 0.74520 0.26461 1.00000
  O23 O 0.19452 0.24520 0.26461 1.00000
  O24 O 0.69452 0.25480 0.73539 1.00000
  O25 O 0.80885 0.97348 0.53820 1.00000
  O26 O 0.30885 0.52652 0.46180 1.00000
  O27 O 0.19115 0.02652 0.46180 1.00000
  O28 O 0.69115 0.47348 0.53820 1.00000
  O29 O 0.97935 0.98141 0.68387 1.00000
  O30 O 0.47935 0.51859 0.31613 1.00000
  O31 O 0.02065 0.01859 0.31613 1.00000
  O32 O 0.52065 0.48141 0.68387 1.00000
  O33 O 0.80797 0.10030 0.32017 1.00000
  O34 O 0.30797 0.39970 0.67983 1.00000
  O35 O 0.19203 0.89970 0.67983 1.00000
  O36 O 0.69203 0.60030 0.32017 1.00000
  O37 O 0.92940 0.27673 0.16020 1.00000
  O38 O 0.42940 0.22327 0.83980 1.00000
  O39 O 0.07060 0.72327 0.83980 1.00000
  O40 O 0.57060 0.77673 0.16020 1.00000

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