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K2Na2H5

Alexandria ALEX

Alex-ID: agm007136702 · Space group: Imma (#74)

Basic Information

Formula
K2Na2H5
Alex-ID
agm007136702
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
336.85
ų
Cell a
9.5693
Å
Cell b
9.5693
Å
Cell c
9.5693
Å
α angle
141.20
°
β angle
141.82
°
γ angle
55.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na2H5
K
4.00 · 22.2%
Na
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2691
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-41.6741
eV
Raw total energy
-41.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
8.0705
Total magnetisation
2.0356
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

KH7 NaH KH

Computed at

2024-01-27 19:46:09.586495

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: agm007136702).

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 agm007136702
data_agm007136702
_cell_length_a     9.56931
_cell_length_b     9.56931
_cell_length_c     9.56931
_cell_angle_alpha  141.19980
_cell_angle_beta   141.82420
_cell_angle_gamma  55.56619
_cell_volume       336.84509
_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
  K1 K 0.38205 0.86878 0.48673 1.00000
  K2 K 0.61795 0.13122 0.51327 1.00000
  K3 K 0.88205 0.39532 0.51327 1.00000
  K4 K 0.11795 0.60468 0.48673 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.75000 0.72067 0.97067 1.00000
  Na4 Na 0.25000 0.27933 0.02933 1.00000
  H1 H 0.76605 0.26605 0.00000 1.00000
  H2 H 0.73395 0.73395 0.50000 1.00000
  H3 H 0.26605 0.26605 0.50000 1.00000
  H4 H 0.23395 0.73395 0.00000 1.00000
  H5 H 0.86794 0.96243 0.09448 1.00000
  H6 H 0.13206 0.03757 0.90552 1.00000
  H7 H 0.36794 0.27346 0.90552 1.00000
  H8 H 0.63206 0.72654 0.09448 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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