NaZn(BH4)3
Alexandria ALEXAlex-ID: agm005222941 · Space group: P2_1/c (#14)
Basic Information
Formula
NaZn(BH4)3
Alex-ID
agm005222941
Elements
4
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
655.65
ų
Cell a
4.4514
Å
Cell b
8.1925
Å
Cell c
18.3881
Å
α angle
77.89
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaZn(BH4)3
Na
4.00 · 5.9%
Zn
4.00 · 5.9%
B
12.00 · 17.6%
H
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0056
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-263.1115
eV
Raw total energy
-263.1115
eV
Electronic Structure
Indirect band gap
5.8184
eV
Direct band gap
5.8736
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D12_25_spg14
Decomposition
NaZn2(BH4)5 NaBH4
Computed at
2023-05-30 05:22:45.650833
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: agm005222941).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005222941
data_agm005222941
_cell_length_a 4.45142
_cell_length_b 8.19248
_cell_length_c 18.38808
_cell_angle_alpha 77.88522
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 655.64530
_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
Na1 Na 0.36207 0.70957 0.15322 1.00000
Na2 Na 0.86207 0.29043 0.34678 1.00000
Na3 Na 0.63793 0.29043 0.84678 1.00000
Na4 Na 0.13793 0.70957 0.65322 1.00000
Zn1 Zn 0.84888 0.21637 0.10683 1.00000
Zn2 Zn 0.34888 0.78363 0.39317 1.00000
Zn3 Zn 0.15112 0.78363 0.89317 1.00000
Zn4 Zn 0.65112 0.21637 0.60683 1.00000
B1 B 0.14797 0.73340 0.50406 1.00000
B2 B 0.64797 0.26660 0.99594 1.00000
B3 B 0.85203 0.26660 0.49594 1.00000
B4 B 0.35203 0.73340 0.00406 1.00000
B5 B 0.54590 0.40516 0.67462 1.00000
B6 B 0.04590 0.59484 0.82538 1.00000
B7 B 0.45410 0.59484 0.32538 1.00000
B8 B 0.95410 0.40516 0.17462 1.00000
B9 B 0.92343 0.94714 0.15472 1.00000
B10 B 0.42343 0.05286 0.34528 1.00000
B11 B 0.07657 0.05286 0.84528 1.00000
B12 B 0.57657 0.94714 0.65472 1.00000
H1 H 0.11840 0.85878 0.52832 1.00000
H2 H 0.61840 0.14122 0.97168 1.00000
H3 H 0.88160 0.14122 0.47168 1.00000
H4 H 0.38160 0.85878 0.02832 1.00000
H5 H 0.06010 0.60315 0.54186 1.00000
H6 H 0.56010 0.39685 0.95814 1.00000
H7 H 0.93990 0.39685 0.45814 1.00000
H8 H 0.43990 0.60315 0.04186 1.00000
H9 H 0.42308 0.71219 0.49409 1.00000
H10 H 0.92308 0.28781 0.00591 1.00000
H11 H 0.57692 0.28781 0.50591 1.00000
H12 H 0.07692 0.71219 0.99409 1.00000
H13 H 0.99166 0.75231 0.44593 1.00000
H14 H 0.49166 0.24769 0.05407 1.00000
H15 H 0.00834 0.24769 0.55407 1.00000
H16 H 0.50834 0.75231 0.94593 1.00000
H17 H 0.79230 0.33113 0.68123 1.00000
H18 H 0.29230 0.66887 0.81877 1.00000
H19 H 0.20770 0.66887 0.31877 1.00000
H20 H 0.70770 0.33113 0.18123 1.00000
H21 H 0.41120 0.37044 0.73312 1.00000
H22 H 0.91120 0.62956 0.76688 1.00000
H23 H 0.58880 0.62956 0.26688 1.00000
H24 H 0.08880 0.37044 0.23312 1.00000
H25 H 0.37079 0.36418 0.62800 1.00000
H26 H 0.87079 0.63582 0.87200 1.00000
H27 H 0.62921 0.63582 0.37200 1.00000
H28 H 0.12921 0.36418 0.12800 1.00000
H29 H 0.59877 0.55214 0.65179 1.00000
H30 H 0.09877 0.44786 0.84821 1.00000
H31 H 0.40123 0.44786 0.34821 1.00000
H32 H 0.90123 0.55214 0.15179 1.00000
H33 H 0.10703 0.03929 0.11312 1.00000
H34 H 0.60703 0.96071 0.38688 1.00000
H35 H 0.89297 0.96071 0.88688 1.00000
H36 H 0.39297 0.03929 0.61312 1.00000
H37 H 0.05651 0.89148 0.21192 1.00000
H38 H 0.55651 0.10852 0.28808 1.00000
H39 H 0.94349 0.10852 0.78808 1.00000
H40 H 0.44349 0.89148 0.71192 1.00000
H41 H 0.84154 0.84738 0.11854 1.00000
H42 H 0.34154 0.15262 0.38146 1.00000
H43 H 0.15846 0.15262 0.88146 1.00000
H44 H 0.65846 0.84738 0.61854 1.00000
H45 H 0.69879 0.02033 0.17266 1.00000
H46 H 0.19879 0.97967 0.32734 1.00000
H47 H 0.30121 0.97967 0.82734 1.00000
H48 H 0.80121 0.02033 0.67266 1.00000
