Li5(BeH4)2
Alexandria ALEXAlex-ID: agm079109660 · Space group: P1 (#1)
Basic Information
Formula
Li5(BeH4)2
Alex-ID
agm079109660
Elements
3
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
561.27
ų
Cell a
7.5758
Å
Cell b
7.8827
Å
Cell c
9.4717
Å
α angle
85.27
°
β angle
85.17
°
γ angle
87.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li5(BeH4)2
Li
20.00 · 33.3%
Be
8.00 · 13.3%
H
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0851
eV/atom
Formation energy
-0.3134
eV/atom
Corrected total energy
-190.5619
eV
Raw total energy
-190.5619
eV
Electronic Structure
Indirect band gap
1.0389
eV
Direct band gap
1.0850
eV
DOS at Fermi level
-0.0607
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C8_66_spg1
Decomposition
Li2BeH4 Be LiH
Computed at
2025-05-27 08:36:26
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: agm079109660).
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 agm079109660
data_agm079109660
_cell_length_a 7.57581
_cell_length_b 7.88267
_cell_length_c 9.47167
_cell_angle_alpha 85.27477
_cell_angle_beta 85.16697
_cell_angle_gamma 87.38969
_cell_volume 561.27447
_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
Li1 Li 0.94679 0.75505 0.43574 1.00000
Li2 Li 0.83305 0.16756 0.53499 1.00000
Li3 Li 0.50018 0.34805 0.57726 1.00000
Li4 Li 0.60914 0.71804 0.37906 1.00000
Li5 Li 0.55761 0.00834 0.09091 1.00000
Li6 Li 0.38527 0.80110 0.87570 1.00000
Li7 Li 0.97408 0.60224 0.91840 1.00000
Li8 Li 0.17522 0.27750 0.10270 1.00000
Li9 Li 0.65201 0.37186 0.86070 1.00000
Li10 Li 0.08962 0.72347 0.17761 1.00000
Li11 Li 0.92772 0.04645 0.24256 1.00000
Li12 Li 0.28808 0.17281 0.82646 1.00000
Li13 Li 0.21803 0.60002 0.61444 1.00000
Li14 Li 0.75343 0.36632 0.24343 1.00000
Li15 Li 0.23824 0.01886 0.34220 1.00000
Li16 Li 0.83227 0.80735 0.69926 1.00000
Li17 Li 0.94555 0.99413 0.93116 1.00000
Li18 Li 0.45330 0.59880 0.11186 1.00000
Li19 Li 0.45626 0.97950 0.60826 1.00000
Li20 Li 0.08329 0.38259 0.39555 1.00000
Be1 Be 0.24712 0.98136 0.05555 1.00000
Be2 Be 0.65814 0.04565 0.79277 1.00000
Be3 Be 0.32824 0.46380 0.89727 1.00000
Be4 Be 0.77258 0.67539 0.13242 1.00000
Be5 Be 0.62338 0.04480 0.37485 1.00000
Be6 Be 0.15074 0.88768 0.69422 1.00000
Be7 Be 0.83614 0.51430 0.62257 1.00000
Be8 Be 0.36828 0.49280 0.37378 1.00000
H1 H 0.22359 0.55641 0.29299 1.00000
H2 H 0.84650 0.55110 0.77018 1.00000
H3 H 0.31370 0.78688 0.69581 1.00000
H4 H 0.66471 0.11906 0.23230 1.00000
H5 H 0.60914 0.77118 0.15335 1.00000
H6 H 0.29944 0.42609 0.75389 1.00000
H7 H 0.82454 0.05119 0.70744 1.00000
H8 H 0.07562 0.87418 0.30630 1.00000
H9 H 0.28160 0.79778 0.07637 1.00000
H10 H 0.70612 0.09595 0.92840 1.00000
H11 H 0.39683 0.31155 0.96722 1.00000
H12 H 0.90437 0.76947 0.04709 1.00000
H13 H 0.60364 0.16061 0.48277 1.00000
H14 H 0.06443 0.82578 0.58095 1.00000
H15 H 0.75166 0.66463 0.55763 1.00000
H16 H 0.31365 0.33755 0.44968 1.00000
H17 H 0.41505 0.59919 0.48048 1.00000
H18 H 0.72814 0.37112 0.63122 1.00000
H19 H 0.20509 0.06085 0.67034 1.00000
H20 H 0.76742 0.92984 0.41062 1.00000
H21 H 0.74436 0.51877 0.06508 1.00000
H22 H 0.17617 0.51195 0.98769 1.00000
H23 H 0.60420 0.87563 0.77836 1.00000
H24 H 0.38433 0.00884 0.94343 1.00000
H25 H 0.46920 0.57782 0.90141 1.00000
H26 H 0.52362 0.47182 0.28188 1.00000
H27 H 0.32015 0.07311 0.16064 1.00000
H28 H 0.03510 0.82711 0.81595 1.00000
H29 H 0.01206 0.49921 0.55204 1.00000
H30 H 0.83876 0.62623 0.27050 1.00000
H31 H 0.46674 0.94113 0.40216 1.00000
H32 H 0.52631 0.16214 0.73414 1.00000
