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NaHoBeH6

Alexandria ALEX

Alex-ID: agm007115190 · Space group: Cm (#8)

Basic Information

Formula
NaHoBeH6
Alex-ID
agm007115190
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.53
ų
Cell a
4.0740
Å
Cell b
4.5785
Å
Cell c
5.5490
Å
α angle
86.76
°
β angle
89.99
°
γ angle
63.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHoBeH6
Na
1.00 · 11.1%
Ho
1.00 · 11.1%
Be
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-31.9162
eV
Raw total energy
-31.9162
eV

Electronic Structure

Indirect band gap
2.4839
eV
Direct band gap
3.1928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_711_spg1

Decomposition

NaBeH3 HoH3

Computed at

2024-01-31 18:00:51

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: agm007115190).

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 agm007115190
data_agm007115190
_cell_length_a     4.07399
_cell_length_b     4.57849
_cell_length_c     5.54904
_cell_angle_alpha  86.76183
_cell_angle_beta   89.99063
_cell_angle_gamma  63.60325
_cell_volume       92.52904
_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 0.28673 0.31468 0.31329 1.00000
  Ho1 Ho 0.94968 0.98981 0.80270 1.00000
  Be1 Be 0.64248 0.60466 0.64769 1.00000
  H1 H 0.95197 0.49948 0.81424 1.00000
  H2 H 0.43773 0.49966 0.81424 1.00000
  H3 H 0.77521 0.33829 0.48842 1.00000
  H4 H 0.44852 0.99187 0.02418 1.00000
  H5 H 0.04052 0.80641 0.46360 1.00000
  H6 H 0.46700 0.95523 0.63182 1.00000
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