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K2Na3CuH6

Alexandria ALEX

Alex-ID: agm006747342 · Space group: C2/m (#12)

Basic Information

Formula
K2Na3CuH6
Alex-ID
agm006747342
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.10
ų
Cell a
6.2477
Å
Cell b
6.2477
Å
Cell c
6.2410
Å
α angle
80.08
°
β angle
99.92
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na3CuH6
K
2.00 · 16.7%
Na
3.00 · 25.0%
Cu
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.0902
eV/atom
Corrected total energy
-30.8423
eV
Raw total energy
-30.8423
eV

Electronic Structure

Indirect band gap
0.0593
eV
Direct band gap
0.0593
eV
DOS at Fermi level
0.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KCuH2 NaH KH

Computed at

2025-05-27 03:37:03

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: agm006747342).

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 agm006747342
data_agm006747342
_cell_length_a     6.24774
_cell_length_b     6.24774
_cell_length_c     6.24097
_cell_angle_alpha  80.08045
_cell_angle_beta   99.91955
_cell_angle_gamma  58.78869
_cell_volume       195.09766
_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 0.33494 0.33494 0.00000 1.00000
  K2 K 0.66506 0.66506 0.00000 1.00000
  Na1 Na 0.13413 0.13413 0.50000 1.00000
  Na2 Na 0.86587 0.86587 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27464 0.95410 0.19563 1.00000
  H2 H 0.27004 0.72996 0.70067 1.00000
  H3 H 0.72536 0.04590 0.80437 1.00000
  H4 H 0.04590 0.72536 0.19563 1.00000
  H5 H 0.72996 0.27004 0.29933 1.00000
  H6 H 0.95410 0.27464 0.80437 1.00000
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