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Na3CuH9

Alexandria ALEX

Alex-ID: agm095957677 · Space group: Cm (#8)

Basic Information

Formula
Na3CuH9
Alex-ID
agm095957677
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.66
ų
Cell a
5.0280
Å
Cell b
7.3222
Å
Cell c
5.8482
Å
α angle
124.34
°
β angle
90.03
°
γ angle
110.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CuH9
Na
3.00 · 23.1%
Cu
1.00 · 7.7%
H
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.0845
eV/atom
Corrected total energy
-38.3737
eV
Raw total energy
-38.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_751_spg8

Decomposition

Na2CuH3 NaH7 NaH

Computed at

2025-05-28 04:32:43

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: agm095957677).

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 agm095957677
data_agm095957677
_cell_length_a     5.02797
_cell_length_b     7.32222
_cell_length_c     5.84819
_cell_angle_alpha  124.34370
_cell_angle_beta   90.02744
_cell_angle_gamma  110.07335
_cell_volume       161.65765
_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 0.36210 0.18424 0.60121 1.00000
  Na2 Na 0.03637 0.53410 0.41578 1.00000
  Na3 Na 0.77209 0.00625 0.90021 1.00000
  Cu1 Cu 0.38316 0.22831 0.11303 1.00000
  H1 H 0.66690 0.34602 0.02589 1.00000
  H2 H 0.14459 0.21324 0.29937 1.00000
  H3 H 0.51379 0.63708 0.87205 1.00000
  H4 H 0.21677 0.34536 0.02505 1.00000
  H5 H 0.66431 0.79456 0.36626 1.00000
  H6 H 0.23557 0.93191 0.78500 1.00000
  H7 H 0.73170 0.92702 0.42203 1.00000
  H8 H 0.66538 0.63839 0.87472 1.00000
  H9 H 0.60728 0.21351 0.29941 1.00000
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