Be(B3H8)2
Alexandria ALEXAlex-ID: agm005237570 · Space group: P2_1/c (#14)
Basic Information
Formula
Be(B3H8)2
Alex-ID
agm005237570
Elements
3
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
818.37
ų
Cell a
10.6567
Å
Cell b
7.6787
Å
Cell c
11.3022
Å
α angle
90.00
°
β angle
117.76
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Be(B3H8)2
Be
4.00 · 4.3%
B
24.00 · 26.1%
H
64.00 · 69.6%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-0.1903
eV/atom
Corrected total energy
-400.0163
eV
Raw total energy
-400.0163
eV
Electronic Structure
Indirect band gap
5.9310
eV
Direct band gap
5.9310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C16_30_spg14
Decomposition
B2H5 B5H7 Be(BH4)2
Computed at
2024-10-04 15:51:43
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: agm005237570).
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 agm005237570
data_agm005237570
_cell_length_a 10.65673
_cell_length_b 7.67867
_cell_length_c 11.30217
_cell_angle_alpha 90.00000
_cell_angle_beta 117.76428
_cell_angle_gamma 90.00000
_cell_volume 818.37401
_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 0.28722 0.46363 0.77511 1.00000
Be2 Be 0.28722 0.03637 0.27511 1.00000
Be3 Be 0.71278 0.53637 0.22489 1.00000
Be4 Be 0.71278 0.96363 0.72489 1.00000
B1 B 0.16029 0.26245 0.72230 1.00000
B2 B 0.16029 0.23755 0.22230 1.00000
B3 B 0.83971 0.73755 0.27770 1.00000
B4 B 0.83971 0.76245 0.77770 1.00000
B5 B 0.10871 0.27979 0.85451 1.00000
B6 B 0.10871 0.22021 0.35451 1.00000
B7 B 0.89129 0.72021 0.14549 1.00000
B8 B 0.89129 0.77979 0.64549 1.00000
B9 B 0.29344 0.26847 0.88959 1.00000
B10 B 0.29344 0.23153 0.38959 1.00000
B11 B 0.70656 0.73153 0.11041 1.00000
B12 B 0.70656 0.76847 0.61041 1.00000
B13 B 0.29973 0.71699 0.77004 1.00000
B14 B 0.29973 0.78301 0.27004 1.00000
B15 B 0.70027 0.28301 0.22996 1.00000
B16 B 0.70027 0.21699 0.72996 1.00000
B17 B 0.26692 0.73007 0.59746 1.00000
B18 B 0.26692 0.76993 0.09746 1.00000
B19 B 0.73308 0.26993 0.40254 1.00000
B20 B 0.73308 0.23007 0.90254 1.00000
B21 B 0.40826 0.59722 0.72120 1.00000
B22 B 0.40826 0.90278 0.22120 1.00000
B23 B 0.59174 0.40278 0.27880 1.00000
B24 B 0.59174 0.09722 0.77880 1.00000
H1 H 0.16325 0.13507 0.66316 1.00000
H2 H 0.16325 0.36493 0.16316 1.00000
H3 H 0.83675 0.86493 0.33684 1.00000
H4 H 0.83675 0.63507 0.83684 1.00000
H5 H 0.06208 0.15079 0.87931 1.00000
H6 H 0.06208 0.34921 0.37931 1.00000
H7 H 0.93792 0.84921 0.12069 1.00000
H8 H 0.93792 0.65079 0.62069 1.00000
H9 H 0.36819 0.14320 0.92395 1.00000
H10 H 0.36819 0.35680 0.42395 1.00000
H11 H 0.63181 0.85680 0.07605 1.00000
H12 H 0.63181 0.64320 0.57605 1.00000
H13 H 0.06341 0.41797 0.86764 1.00000
H14 H 0.06341 0.08203 0.36764 1.00000
H15 H 0.93659 0.58203 0.13236 1.00000
H16 H 0.93659 0.91797 0.63236 1.00000
H17 H 0.03708 0.27379 0.71200 1.00000
H18 H 0.03708 0.22621 0.21200 1.00000
H19 H 0.96292 0.72621 0.28800 1.00000
H20 H 0.96292 0.77379 0.78800 1.00000
H21 H 0.24292 0.28907 0.97042 1.00000
H22 H 0.24292 0.21093 0.47042 1.00000
H23 H 0.75708 0.71093 0.02958 1.00000
H24 H 0.75708 0.78907 0.52958 1.00000
H25 H 0.36685 0.40487 0.92273 1.00000
H26 H 0.36685 0.09513 0.42273 1.00000
H27 H 0.63315 0.59513 0.07727 1.00000
H28 H 0.63315 0.90487 0.57727 1.00000
H29 H 0.15013 0.39681 0.65491 1.00000
H30 H 0.15013 0.10319 0.15491 1.00000
H31 H 0.84987 0.60319 0.34509 1.00000
H32 H 0.84987 0.89681 0.84509 1.00000
H33 H 0.36342 0.81706 0.85879 1.00000
H34 H 0.36342 0.68294 0.35879 1.00000
H35 H 0.63658 0.18294 0.14121 1.00000
H36 H 0.63658 0.31706 0.64121 1.00000
H37 H 0.30083 0.86193 0.56332 1.00000
H38 H 0.30083 0.63807 0.06332 1.00000
H39 H 0.69917 0.13807 0.43668 1.00000
H40 H 0.69917 0.36193 0.93668 1.00000
H41 H 0.53161 0.63105 0.78191 1.00000
H42 H 0.53161 0.86895 0.28191 1.00000
H43 H 0.46839 0.36895 0.21809 1.00000
H44 H 0.46839 0.13105 0.71809 1.00000
H45 H 0.16429 0.65422 0.51545 1.00000
H46 H 0.16429 0.84578 0.01545 1.00000
H47 H 0.83571 0.34578 0.48455 1.00000
H48 H 0.83571 0.15422 0.98455 1.00000
H49 H 0.20516 0.80257 0.67430 1.00000
H50 H 0.20516 0.69743 0.17430 1.00000
H51 H 0.79484 0.19743 0.32570 1.00000
H52 H 0.79484 0.30257 0.82570 1.00000
H53 H 0.37283 0.61561 0.59826 1.00000
H54 H 0.37283 0.88439 0.09826 1.00000
H55 H 0.62717 0.38439 0.40174 1.00000
H56 H 0.62717 0.11561 0.90174 1.00000
H57 H 0.39191 0.43510 0.71754 1.00000
H58 H 0.39191 0.06490 0.21754 1.00000
H59 H 0.60809 0.56490 0.28246 1.00000
H60 H 0.60809 0.93510 0.78246 1.00000
H61 H 0.21535 0.62831 0.79433 1.00000
H62 H 0.21535 0.87169 0.29433 1.00000
H63 H 0.78465 0.37169 0.20567 1.00000
H64 H 0.78465 0.12831 0.70567 1.00000
