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Na4BeH7

Alexandria ALEX

Alex-ID: agm097656092 · Space group: P1 (#1)

Basic Information

Formula
Na4BeH7
Alex-ID
agm097656092
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.45
ų
Cell a
6.1478
Å
Cell b
5.7351
Å
Cell c
6.3662
Å
α angle
113.52
°
β angle
122.59
°
γ angle
87.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4BeH7
Na
4.00 · 33.3%
Be
1.00 · 8.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-0.1055
eV/atom
Corrected total energy
-32.9466
eV
Raw total energy
-32.9466
eV

Electronic Structure

Indirect band gap
0.0904
eV
Direct band gap
0.9472
eV
DOS at Fermi level
0.5957
Total magnetisation
0.9830
μB

Additional Information

Prototype ID

AB4C7_1131_spg1

Decomposition

NaH7 Na2BeH4 NaH

Computed at

2025-04-28 18:18:05

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: agm097656092).

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 agm097656092
data_agm097656092
_cell_length_a     6.14777
_cell_length_b     5.73513
_cell_length_c     6.36622
_cell_angle_alpha  113.51800
_cell_angle_beta   122.58643
_cell_angle_gamma  87.09496
_cell_volume       169.45402
_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 0.20072 0.11755 0.86947 1.00000
  Na2 Na 0.83274 0.35808 0.36381 1.00000
  Na3 Na 0.52421 0.46763 0.69671 1.00000
  Na4 Na 0.27625 0.71117 0.17334 1.00000
  Be1 Be 0.71648 0.00245 0.81323 1.00000
  H1 H 0.87987 0.78281 0.30531 1.00000
  H2 H 0.20139 0.43437 0.75074 1.00000
  H3 H 0.45832 0.40842 0.30584 1.00000
  H4 H 0.62007 0.04239 0.57312 1.00000
  H5 H 0.53684 0.94405 0.86994 1.00000
  H6 H 0.93822 0.87989 0.89758 1.00000
  H7 H 0.81490 0.85118 0.38093 1.00000
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