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BeH12S2(NO5)2

Alexandria ALEX

Alex-ID: agm005286018 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BeH12S2(NO5)2
Alex-ID
agm005286018
Elements
5
Sites
108
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,042.21
ų
Cell a
11.2654
Å
Cell b
12.2269
Å
Cell c
7.5831
Å
α angle
90.00
°
β angle
93.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH12S2(NO5)2
Be
4.00 · 3.7%
H
48.00 · 44.4%
S
8.00 · 7.4%
N
8.00 · 7.4%
O
40.00 · 37.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5305
eV/atom
Corrected total energy
-630.6763
eV
Raw total energy
-597.2770
eV

Electronic Structure

Indirect band gap
5.1874
eV
Direct band gap
5.1895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5093
μB

Additional Information

Prototype ID

AB2C2D10E12_7_spg14

Decomposition

BeH12S2(NO5)2

Computed at

2024-10-19 22:48:55

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: agm005286018).

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 agm005286018
data_agm005286018
_cell_length_a     11.26545
_cell_length_b     12.22693
_cell_length_c     7.58315
_cell_angle_alpha  90.00000
_cell_angle_beta   93.81225
_cell_angle_gamma  90.00000
_cell_volume       1042.20532
_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 0.23761 0.41829 0.44081 1.00000
  Be2 Be 0.76239 0.91829 0.05919 1.00000
  Be3 Be 0.76239 0.58171 0.55919 1.00000
  Be4 Be 0.23761 0.08171 0.94081 1.00000
  H1 H 0.40861 0.31733 0.46647 1.00000
  H2 H 0.59139 0.81733 0.03353 1.00000
  H3 H 0.59139 0.68267 0.53353 1.00000
  H4 H 0.40861 0.18267 0.96647 1.00000
  H5 H 0.29144 0.23865 0.41159 1.00000
  H6 H 0.70856 0.73865 0.08841 1.00000
  H7 H 0.70856 0.76135 0.58841 1.00000
  H8 H 0.29144 0.26135 0.91159 1.00000
  H9 H 0.18275 0.40683 0.13951 1.00000
  H10 H 0.81725 0.90683 0.36049 1.00000
  H11 H 0.81725 0.59317 0.86049 1.00000
  H12 H 0.18275 0.09317 0.63951 1.00000
  H13 H 0.09300 0.48638 0.23324 1.00000
  H14 H 0.90700 0.98638 0.26676 1.00000
  H15 H 0.90700 0.51362 0.76676 1.00000
  H16 H 0.09300 0.01362 0.73324 1.00000
  H17 H 0.89258 0.33939 0.37231 1.00000
  H18 H 0.10742 0.83939 0.12769 1.00000
  H19 H 0.10742 0.66061 0.62769 1.00000
  H20 H 0.89258 0.16061 0.87231 1.00000
  H21 H 0.84992 0.28915 0.56488 1.00000
  H22 H 0.15008 0.78915 0.93512 1.00000
  H23 H 0.15008 0.71085 0.43512 1.00000
  H24 H 0.84992 0.21085 0.06488 1.00000
  H25 H 0.92851 0.20766 0.42754 1.00000
  H26 H 0.07149 0.70766 0.07246 1.00000
  H27 H 0.07149 0.79234 0.57246 1.00000
  H28 H 0.92851 0.29234 0.92754 1.00000
  H29 H 0.99624 0.31362 0.53583 1.00000
  H30 H 0.00376 0.81362 0.96417 1.00000
  H31 H 0.00376 0.68638 0.46417 1.00000
  H32 H 0.99624 0.18638 0.03583 1.00000
  H33 H 0.53864 0.44544 0.19895 1.00000
  H34 H 0.46136 0.94544 0.30105 1.00000
  H35 H 0.46136 0.55456 0.80105 1.00000
  H36 H 0.53864 0.05456 0.69895 1.00000
  H37 H 0.59897 0.42190 0.00233 1.00000
  H38 H 0.40103 0.92190 0.49767 1.00000
  H39 H 0.40103 0.57810 0.99767 1.00000
  H40 H 0.59897 0.07810 0.50233 1.00000
  H41 H 0.68434 0.41022 0.19333 1.00000
  H42 H 0.31566 0.91022 0.30667 1.00000
  H43 H 0.31566 0.58978 0.80667 1.00000
  H44 H 0.68434 0.08978 0.69333 1.00000
  H45 H 0.57802 0.31642 0.13655 1.00000
  H46 H 0.42198 0.81642 0.36345 1.00000
  H47 H 0.42198 0.68358 0.86345 1.00000
  H48 H 0.57802 0.18358 0.63655 1.00000
  S1 S 0.12860 0.43826 0.78202 1.00000
  S2 S 0.87140 0.93826 0.71798 1.00000
  S3 S 0.87140 0.56174 0.21798 1.00000
  S4 S 0.12860 0.06174 0.28202 1.00000
  S5 S 0.63708 0.39295 0.64127 1.00000
  S6 S 0.36292 0.89295 0.85873 1.00000
  S7 S 0.36292 0.60705 0.35873 1.00000
  S8 S 0.63708 0.10705 0.14127 1.00000
  N1 N 0.91682 0.28588 0.47566 1.00000
  N2 N 0.08318 0.78588 0.02434 1.00000
  N3 N 0.08318 0.71412 0.52434 1.00000
  N4 N 0.91682 0.21412 0.97566 1.00000
  N5 N 0.59957 0.39872 0.13524 1.00000
  N6 N 0.40043 0.89872 0.36476 1.00000
  N7 N 0.40043 0.60128 0.86476 1.00000
  N8 N 0.59957 0.10128 0.63524 1.00000
  O1 O 0.15153 0.55711 0.78578 1.00000
  O2 O 0.84847 0.05711 0.71422 1.00000
  O3 O 0.84847 0.44289 0.21422 1.00000
  O4 O 0.15153 0.94289 0.28578 1.00000
  O5 O 0.00229 0.41461 0.81355 1.00000
  O6 O 0.99771 0.91461 0.68645 1.00000
  O7 O 0.99771 0.58539 0.18645 1.00000
  O8 O 0.00229 0.08539 0.31355 1.00000
  O9 O 0.20980 0.38100 0.91447 1.00000
  O10 O 0.79020 0.88100 0.58553 1.00000
  O11 O 0.79020 0.61900 0.08553 1.00000
  O12 O 0.20980 0.11900 0.41447 1.00000
  O13 O 0.14757 0.39235 0.59899 1.00000
  O14 O 0.85243 0.89235 0.90101 1.00000
  O15 O 0.85243 0.60765 0.40101 1.00000
  O16 O 0.14757 0.10765 0.09899 1.00000
  O17 O 0.58139 0.45481 0.78205 1.00000
  O18 O 0.41861 0.95481 0.71795 1.00000
  O19 O 0.41861 0.54519 0.21795 1.00000
  O20 O 0.58139 0.04519 0.28205 1.00000
  O21 O 0.73626 0.32413 0.71421 1.00000
  O22 O 0.26374 0.82413 0.78579 1.00000
  O23 O 0.26374 0.67587 0.28579 1.00000
  O24 O 0.73626 0.17587 0.21421 1.00000
  O25 O 0.54836 0.32323 0.53996 1.00000
  O26 O 0.45164 0.82323 0.96004 1.00000
  O27 O 0.45164 0.67677 0.46004 1.00000
  O28 O 0.54836 0.17677 0.03996 1.00000
  O29 O 0.68378 0.47472 0.51087 1.00000
  O30 O 0.31622 0.97472 0.98913 1.00000
  O31 O 0.31622 0.52528 0.48913 1.00000
  O32 O 0.68378 0.02528 0.01087 1.00000
  O33 O 0.32504 0.31392 0.41206 1.00000
  O34 O 0.67496 0.81392 0.08794 1.00000
  O35 O 0.67496 0.68608 0.58794 1.00000
  O36 O 0.32504 0.18608 0.91206 1.00000
  O37 O 0.15141 0.42471 0.25583 1.00000
  O38 O 0.84859 0.92471 0.24417 1.00000
  O39 O 0.84859 0.57529 0.74417 1.00000
  O40 O 0.15141 0.07529 0.75583 1.00000
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