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NaHf(BeH4)2

Alexandria ALEX

Alex-ID: agm007442215 · Space group: C2/m (#12)

Basic Information

Formula
NaHf(BeH4)2
Alex-ID
agm007442215
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.19
ų
Cell a
4.0806
Å
Cell b
4.6315
Å
Cell c
7.2788
Å
α angle
61.35
°
β angle
123.11
°
γ angle
115.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHf(BeH4)2
Na
1.00 · 8.3%
Hf
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-47.4969
eV
Raw total energy
-47.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_238_spg1

Decomposition

NaBeH3 Hf4H15 HfH2 BeH2

Computed at

2025-05-27 06:53:53

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: agm007442215).

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 agm007442215
data_agm007442215
_cell_length_a     4.08057
_cell_length_b     4.63145
_cell_length_c     7.27883
_cell_angle_alpha  61.35087
_cell_angle_beta   123.11075
_cell_angle_gamma  115.94333
_cell_volume       98.19091
_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 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.45575 0.56283 0.17881 1.00000
  Be2 Be 0.54425 0.43717 0.82119 1.00000
  H1 H 0.66245 0.20732 0.05861 1.00000
  H2 H 0.35557 0.18975 0.26529 1.00000
  H3 H 0.88052 0.67668 0.27640 1.00000
  H4 H 0.33755 0.79268 0.94139 1.00000
  H5 H 0.11948 0.32332 0.72360 1.00000
  H6 H 0.64443 0.81025 0.73471 1.00000
  H7 H 0.65919 0.32025 0.72199 1.00000
  H8 H 0.34081 0.67975 0.27801 1.00000
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