K2BeH4(SO5)2

Alexandria ALEX

Alex-ID: agm005287294 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2BeH4(SO5)2

Alex-ID

agm005287294

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

972.18

Å³

Cell a

11.7045

Cell b

7.4086

Cell c

11.2675

α angle

84.28

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2BeH4(SO5)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

-2.1003

eV/atom

Corrected total energy

-466.5267

Raw total energy

-433.1274

Electronic Structure

Indirect band gap

5.2045

Direct band gap

5.2045

DOS at Fermi level

0.0000

Total magnetisation

0.5084

μB

Additional Information

Prototype ID

AB2C2D4E10_5_spg14

Decomposition

K2BeH4(SO5)2

Computed at

2023-01-19 14:04:04.240725

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: agm005287294).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287294
data_agm005287294
_cell_length_a     11.70454
_cell_length_b     7.40858
_cell_length_c     11.26746
_cell_angle_alpha  84.27850
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       972.18026
_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 0.75778 0.98512 0.90688 1.00000
  K2 K 0.25778 0.51488 0.09312 1.00000
  K3 K 0.24222 0.01488 0.09312 1.00000
  K4 K 0.74222 0.48512 0.90688 1.00000
  K5 K 0.90354 0.32111 0.60694 1.00000
  K6 K 0.40354 0.17889 0.39306 1.00000
  K7 K 0.09646 0.67889 0.39306 1.00000
  K8 K 0.59646 0.82111 0.60694 1.00000
  Be1 Be 0.91814 0.08771 0.23717 1.00000
  Be2 Be 0.41814 0.41229 0.76283 1.00000
  Be3 Be 0.08186 0.91229 0.76283 1.00000
  Be4 Be 0.58186 0.58771 0.23717 1.00000
  H1 H 0.51405 0.79194 0.09029 1.00000
  H2 H 0.01405 0.70806 0.90971 1.00000
  H3 H 0.48595 0.20806 0.90971 1.00000
  H4 H 0.98595 0.29194 0.09029 1.00000
  H5 H 0.58395 0.89998 0.18589 1.00000
  H6 H 0.08395 0.60002 0.81411 1.00000
  H7 H 0.41605 0.10002 0.81411 1.00000
  H8 H 0.91605 0.39998 0.18589 1.00000
  H9 H 0.77025 0.60982 0.29235 1.00000
  H10 H 0.27025 0.89018 0.70765 1.00000
  H11 H 0.81136 0.03586 0.40739 1.00000
  H12 H 0.72975 0.10982 0.29235 1.00000
  H13 H 0.68864 0.53586 0.40739 1.00000
  H14 H 0.18864 0.96414 0.59261 1.00000
  H15 H 0.31136 0.46414 0.59261 1.00000
  H16 H 0.22975 0.39018 0.70765 1.00000
  S1 S 0.94618 0.75048 0.12692 1.00000
  S2 S 0.44618 0.74952 0.87308 1.00000
  S3 S 0.05382 0.24952 0.87308 1.00000
  S4 S 0.55382 0.25048 0.12692 1.00000
  S5 S 0.88514 0.83137 0.63195 1.00000
  S6 S 0.38514 0.66863 0.36805 1.00000
  S7 S 0.11486 0.16863 0.36805 1.00000
  S8 S 0.61486 0.33137 0.63195 1.00000
  O1 O 0.39999 0.88365 0.77640 1.00000
  O2 O 0.57167 0.74660 0.86658 1.00000
  O3 O 0.92833 0.24660 0.86658 1.00000
  O4 O 0.42833 0.25340 0.13342 1.00000
  O5 O 0.90644 0.70343 0.00812 1.00000
  O6 O 0.40644 0.79657 0.99188 1.00000
  O7 O 0.09356 0.29657 0.99188 1.00000
  O8 O 0.59356 0.20343 0.00812 1.00000
  O9 O 0.89999 0.61635 0.22360 1.00000
  O10 O 0.07167 0.75340 0.13342 1.00000
  O11 O 0.10000 0.38365 0.77640 1.00000
  O12 O 0.60001 0.11635 0.22360 1.00000
  O13 O 0.89654 0.93520 0.14244 1.00000
  O14 O 0.39654 0.56480 0.85756 1.00000
  O15 O 0.10346 0.06480 0.85756 1.00000
  O16 O 0.60346 0.43520 0.14244 1.00000
  O17 O 0.94823 0.69158 0.57506 1.00000
  O18 O 0.44823 0.80842 0.42494 1.00000
  O19 O 0.05177 0.30842 0.42494 1.00000
  O20 O 0.55177 0.19158 0.57506 1.00000
  O21 O 0.81165 0.75137 0.73047 1.00000
  O22 O 0.31165 0.74863 0.26953 1.00000
  O23 O 0.18835 0.24863 0.26953 1.00000
  O24 O 0.68835 0.25137 0.73047 1.00000
  O25 O 0.81420 0.94785 0.54544 1.00000
  O26 O 0.31420 0.55215 0.45456 1.00000
  O27 O 0.18580 0.05215 0.45456 1.00000
  O28 O 0.68580 0.44785 0.54544 1.00000
  O29 O 0.97011 0.96133 0.68316 1.00000
  O30 O 0.47011 0.53867 0.31684 1.00000
  O31 O 0.02989 0.03867 0.31684 1.00000
  O32 O 0.52989 0.46133 0.68316 1.00000
  O33 O 0.80882 0.10319 0.32544 1.00000
  O34 O 0.30882 0.39681 0.67456 1.00000
  O35 O 0.19118 0.89681 0.67456 1.00000
  O36 O 0.69118 0.60319 0.32544 1.00000
  O37 O 0.92332 0.28105 0.15148 1.00000
  O38 O 0.57668 0.78105 0.15148 1.00000
  O39 O 0.07668 0.71895 0.84852 1.00000
  O40 O 0.42332 0.21895 0.84852 1.00000

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