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NaBeNiH6

Alexandria ALEX

Alex-ID: agm005098367 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
NaBeNiH6
Alex-ID
agm005098367
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
70.51
ų
Cell a
4.1969
Å
Cell b
4.1969
Å
Cell c
4.6226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBeNiH6
Na
1.00 · 11.1%
Be
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.1562
eV/atom
Corrected total energy
-31.6738
eV
Raw total energy
-31.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NaH9 NaBeH3 Na2NiH6 BeNi

Computed at

2022-12-15 12:47:23.629126

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: agm005098367).

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 agm005098367
data_agm005098367
_cell_length_a     4.19687
_cell_length_b     4.19690
_cell_length_c     4.62264
_cell_angle_alpha  90.00419
_cell_angle_beta   89.99719
_cell_angle_gamma  60.00103
_cell_volume       70.51466
_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 0.99996 0.99999 0.99998 1.00000
  Be1 Be 0.66665 0.66668 0.49994 1.00000
  Ni1 Ni 0.33332 0.33335 0.50001 1.00000
  H1 H 0.00380 0.44470 0.28640 1.00000
  H2 H 0.44468 0.00372 0.71358 1.00000
  H3 H 0.55154 0.44474 0.71355 1.00000
  H4 H 0.00364 0.55160 0.71358 1.00000
  H5 H 0.44469 0.55148 0.28645 1.00000
  H6 H 0.55148 0.00379 0.28641 1.00000
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