BeH14(I2O9)2
Alexandria ALEXAlex-ID: agm005287442 · Space group: Pnma (#62)
Basic Information
Formula
BeH14(I2O9)2
Alex-ID
agm005287442
Elements
4
Sites
148
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,710.48
ų
Cell a
7.9265
Å
Cell b
8.6646
Å
Cell c
24.9049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BeH14(I2O9)2
Be
4.00 · 2.7%
H
56.00 · 37.8%
I
16.00 · 10.8%
O
72.00 · 48.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2449
eV/atom
Corrected total energy
-762.3641
eV
Raw total energy
-711.7992
eV
Electronic Structure
Indirect band gap
3.2578
eV
Direct band gap
3.3025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C14D18_0_spg62
Decomposition
BeH14(I2O9)2
Computed at
2023-04-29 09:31:38.096702
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: agm005287442).
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 agm005287442
data_agm005287442
_cell_length_a 7.92654
_cell_length_b 8.66464
_cell_length_c 24.90491
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1710.48498
_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 0.29415 0.88796 0.75000 1.00000
Be2 Be 0.79415 0.61204 0.75000 1.00000
Be3 Be 0.70585 0.11204 0.25000 1.00000
Be4 Be 0.20585 0.38796 0.25000 1.00000
H1 H 0.84189 0.11246 0.83127 1.00000
H2 H 0.34189 0.38754 0.66873 1.00000
H3 H 0.15811 0.88754 0.33127 1.00000
H4 H 0.65811 0.61246 0.16873 1.00000
H5 H 0.15811 0.88754 0.16873 1.00000
H6 H 0.65811 0.61246 0.33127 1.00000
H7 H 0.84189 0.11246 0.66873 1.00000
H8 H 0.34189 0.38754 0.83127 1.00000
H9 H 0.07982 0.05136 0.71752 1.00000
H10 H 0.57982 0.44864 0.78248 1.00000
H11 H 0.92018 0.94864 0.21752 1.00000
H12 H 0.42018 0.55136 0.28248 1.00000
H13 H 0.92018 0.94864 0.28248 1.00000
H14 H 0.42018 0.55136 0.21752 1.00000
H15 H 0.07982 0.05136 0.78248 1.00000
H16 H 0.57982 0.44864 0.71752 1.00000
H17 H 0.53255 0.01573 0.78261 1.00000
H18 H 0.03255 0.48427 0.71739 1.00000
H19 H 0.46745 0.98427 0.28261 1.00000
H20 H 0.96745 0.51573 0.21739 1.00000
H21 H 0.46745 0.98427 0.21739 1.00000
H22 H 0.96745 0.51573 0.28261 1.00000
H23 H 0.53255 0.01573 0.71739 1.00000
H24 H 0.03255 0.48427 0.78261 1.00000
H25 H 0.18067 0.78788 0.67003 1.00000
H26 H 0.68067 0.71212 0.82997 1.00000
H27 H 0.81933 0.21212 0.17003 1.00000
H28 H 0.31933 0.28788 0.32997 1.00000
H29 H 0.81933 0.21212 0.32997 1.00000
H30 H 0.31933 0.28788 0.17003 1.00000
H31 H 0.18067 0.78788 0.82997 1.00000
H32 H 0.68067 0.71212 0.67003 1.00000
H33 H 0.38065 0.77201 0.66922 1.00000
H34 H 0.88065 0.72799 0.83078 1.00000
H35 H 0.61935 0.22799 0.16922 1.00000
H36 H 0.11935 0.27201 0.33078 1.00000
H37 H 0.61935 0.22799 0.33078 1.00000
H38 H 0.11935 0.27201 0.16922 1.00000
H39 H 0.38065 0.77201 0.83078 1.00000
H40 H 0.88065 0.72799 0.66922 1.00000
H41 H 0.49592 0.64481 0.60122 1.00000
H42 H 0.99592 0.85519 0.89878 1.00000
H43 H 0.50408 0.35519 0.10122 1.00000
H44 H 0.00408 0.14481 0.39878 1.00000
H45 H 0.50408 0.35519 0.39878 1.00000
H46 H 0.00408 0.14481 0.10122 1.00000
H47 H 0.49592 0.64481 0.89878 1.00000
H48 H 0.99592 0.85519 0.60122 1.00000
H49 H 0.54870 0.82217 0.59970 1.00000
H50 H 0.04870 0.67783 0.90030 1.00000
H51 H 0.45130 0.17783 0.09970 1.00000
H52 H 0.95130 0.32217 0.40030 1.00000
H53 H 0.45130 0.17783 0.40030 1.00000
H54 H 0.95130 0.32217 0.09970 1.00000
H55 H 0.54870 0.82217 0.90030 1.00000
H56 H 0.04870 0.67783 0.59970 1.00000
I1 I 0.02941 0.28905 0.88317 1.00000
I2 I 0.52941 0.21095 0.61683 1.00000
I3 I 0.97059 0.71095 0.38317 1.00000
I4 I 0.47059 0.78905 0.11683 1.00000
I5 I 0.97059 0.71095 0.11683 1.00000
I6 I 0.47059 0.78905 0.38317 1.00000
I7 I 0.02941 0.28905 0.61683 1.00000
I8 I 0.52941 0.21095 0.88317 1.00000
I9 I 0.26677 0.52144 0.99133 1.00000
I10 I 0.76677 0.97856 0.50867 1.00000
I11 I 0.73323 0.47856 0.49133 1.00000
I12 I 0.23323 0.02144 0.00867 1.00000
I13 I 0.73323 0.47856 0.00867 1.00000
I14 I 0.23323 0.02144 0.49133 1.00000
I15 I 0.26677 0.52144 0.50867 1.00000
I16 I 0.76677 0.97856 0.99133 1.00000
O1 O 0.81900 0.37198 0.88364 1.00000
O2 O 0.31900 0.12802 0.61636 1.00000
O3 O 0.18100 0.62802 0.38364 1.00000
O4 O 0.68100 0.87198 0.11636 1.00000
O5 O 0.18100 0.62802 0.11636 1.00000
O6 O 0.68100 0.87198 0.38364 1.00000
O7 O 0.81900 0.37198 0.61636 1.00000
O8 O 0.31900 0.12802 0.88364 1.00000
O9 O 0.13540 0.40697 0.83254 1.00000
O10 O 0.63540 0.09303 0.66746 1.00000
O11 O 0.86460 0.59303 0.33254 1.00000
O12 O 0.36460 0.90697 0.16746 1.00000
O13 O 0.86460 0.59303 0.16746 1.00000
O14 O 0.36460 0.90697 0.33254 1.00000
O15 O 0.13540 0.40697 0.66746 1.00000
O16 O 0.63540 0.09303 0.83254 1.00000
O17 O 0.96936 0.12684 0.83084 1.00000
O18 O 0.46936 0.37316 0.66916 1.00000
O19 O 0.03064 0.87316 0.33084 1.00000
O20 O 0.53064 0.62684 0.16916 1.00000
O21 O 0.03064 0.87316 0.16916 1.00000
O22 O 0.53064 0.62684 0.33084 1.00000
O23 O 0.96936 0.12684 0.66916 1.00000
O24 O 0.46936 0.37316 0.83084 1.00000
O25 O 0.27527 0.73089 0.99372 1.00000
O26 O 0.77527 0.76911 0.50628 1.00000
O27 O 0.72473 0.26911 0.49372 1.00000
O28 O 0.22473 0.23089 0.00628 1.00000
O29 O 0.72473 0.26911 0.00628 1.00000
O30 O 0.22473 0.23089 0.49372 1.00000
O31 O 0.27527 0.73089 0.50628 1.00000
O32 O 0.77527 0.76911 0.99372 1.00000
O33 O 0.44184 0.48431 0.94407 1.00000
O34 O 0.94184 0.01569 0.55593 1.00000
O35 O 0.55816 0.51569 0.44407 1.00000
O36 O 0.05816 0.98431 0.05593 1.00000
O37 O 0.55816 0.51569 0.05593 1.00000
O38 O 0.05816 0.98431 0.44407 1.00000
O39 O 0.44184 0.48431 0.55593 1.00000
O40 O 0.94184 0.01569 0.94407 1.00000
O41 O 0.08777 0.50432 0.94254 1.00000
O42 O 0.58777 0.99568 0.55746 1.00000
O43 O 0.91223 0.49568 0.44254 1.00000
O44 O 0.41223 0.00432 0.05746 1.00000
O45 O 0.91223 0.49568 0.05746 1.00000
O46 O 0.41223 0.00432 0.44254 1.00000
O47 O 0.08777 0.50432 0.55746 1.00000
O48 O 0.58777 0.99568 0.94254 1.00000
O49 O 0.13175 0.00259 0.75000 1.00000
O50 O 0.63175 0.49741 0.75000 1.00000
O51 O 0.86825 0.99741 0.25000 1.00000
O52 O 0.36825 0.50259 0.25000 1.00000
O53 O 0.48069 0.96650 0.75000 1.00000
O54 O 0.98069 0.53350 0.75000 1.00000
O55 O 0.51931 0.03350 0.25000 1.00000
O56 O 0.01931 0.46650 0.25000 1.00000
O57 O 0.28222 0.78979 0.69400 1.00000
O58 O 0.78222 0.71021 0.80600 1.00000
O59 O 0.71778 0.21021 0.19400 1.00000
O60 O 0.21778 0.28979 0.30600 1.00000
O61 O 0.71778 0.21021 0.30600 1.00000
O62 O 0.21778 0.28979 0.19400 1.00000
O63 O 0.28222 0.78979 0.80600 1.00000
O64 O 0.78222 0.71021 0.69400 1.00000
O65 O 0.52667 0.73418 0.62431 1.00000
O66 O 0.02667 0.76582 0.87569 1.00000
O67 O 0.47333 0.26582 0.12431 1.00000
O68 O 0.97333 0.23418 0.37569 1.00000
O69 O 0.47333 0.26582 0.37569 1.00000
O70 O 0.97333 0.23418 0.12431 1.00000
O71 O 0.52667 0.73418 0.87569 1.00000
O72 O 0.02667 0.76582 0.62431 1.00000
