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NaBeH3

Alexandria ALEX

Alex-ID: agm005755822 · Space group: P2_1/c (#14)

Basic Information

Formula
NaBeH3
Alex-ID
agm005755822
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
212.37
ų
Cell a
4.0690
Å
Cell b
5.8846
Å
Cell c
9.0579
Å
α angle
101.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBeH3
Na
4.00 · 20.0%
Be
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.2781
eV/atom
Corrected total energy
-64.6201
eV
Raw total energy
-64.6201
eV

Electronic Structure

Indirect band gap
4.6623
eV
Direct band gap
4.7635
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7827_spg14

Decomposition

NaBeH3

Computed at

2023-07-04 02:05:48.431510

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: agm005755822).

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 agm005755822
data_agm005755822
_cell_length_a     4.06902
_cell_length_b     5.88459
_cell_length_c     9.05785
_cell_angle_alpha  101.71863
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.36503
_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 0.26428 0.47768 0.21070 1.00000
  Na2 Na 0.73572 0.52232 0.78930 1.00000
  Na3 Na 0.76428 0.02232 0.28930 1.00000
  Na4 Na 0.23572 0.97768 0.71070 1.00000
  Be1 Be 0.64565 0.64015 0.49052 1.00000
  Be2 Be 0.35435 0.35985 0.50948 1.00000
  Be3 Be 0.14565 0.85985 0.00948 1.00000
  Be4 Be 0.85435 0.14015 0.99052 1.00000
  H1 H 0.73249 0.68007 0.34799 1.00000
  H2 H 0.26751 0.31993 0.65201 1.00000
  H3 H 0.23249 0.81993 0.15201 1.00000
  H4 H 0.76751 0.18007 0.84799 1.00000
  H5 H 0.28360 0.59959 0.49277 1.00000
  H6 H 0.71640 0.40041 0.50723 1.00000
  H7 H 0.78360 0.90041 0.00723 1.00000
  H8 H 0.21640 0.09959 0.99277 1.00000
  H9 H 0.72743 0.80360 0.62264 1.00000
  H10 H 0.27257 0.19640 0.37736 1.00000
  H11 H 0.22743 0.69640 0.87736 1.00000
  H12 H 0.77257 0.30360 0.12264 1.00000
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