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BeH4SO4

Alexandria ALEX

Alex-ID: agm005289642 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
BeH4SO4
Alex-ID
agm005289642
Elements
4
Sites
20
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
196.50
ų
Cell a
6.4346
Å
Cell b
6.4346
Å
Cell c
6.4346
Å
α angle
103.21
°
β angle
103.21
°
γ angle
122.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH4SO4
Be
2.00 · 10.0%
H
8.00 · 40.0%
S
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.4621
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-87.5470
eV
Raw total energy
-80.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.3697
Total magnetisation
1.4996
μB

Additional Information

Prototype ID

ABC4D4_80_spg140

Decomposition

BeH8SO8 S8O H2O BeO

Computed at

2023-05-08 01:18:54.359600

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: agm005289642).

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 agm005289642
data_agm005289642
_cell_length_a     6.43457
_cell_length_b     6.43457
_cell_length_c     6.43457
_cell_angle_alpha  103.20862
_cell_angle_beta   103.20862
_cell_angle_gamma  122.88846
_cell_volume       196.50157
_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
  Be1 Be 0.50000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  H1 H 0.30757 0.80757 0.25016 1.00000
  H2 H 0.69243 0.19243 0.74984 1.00000
  H3 H 0.55741 0.05741 0.74984 1.00000
  H4 H 0.80757 0.55741 0.50000 1.00000
  H5 H 0.94259 0.69243 0.50000 1.00000
  H6 H 0.44259 0.94259 0.25016 1.00000
  H7 H 0.19243 0.44259 0.50000 1.00000
  H8 H 0.05741 0.30757 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  O1 O 0.82854 0.90720 0.73574 1.00000
  O2 O 0.17146 0.09280 0.26426 1.00000
  O3 O 0.90720 0.17146 0.07865 1.00000
  O4 O 0.32854 0.59280 0.92135 1.00000
  O5 O 0.09280 0.82854 0.92135 1.00000
  O6 O 0.67146 0.40720 0.07865 1.00000
  O7 O 0.40720 0.32854 0.73574 1.00000
  O8 O 0.59280 0.67146 0.26426 1.00000
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