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Na4Cu3H10

Alexandria ALEX

Alex-ID: agm006358596 · Space group: I4/mmm (#139)

Basic Information

Formula
Na4Cu3H10
Alex-ID
agm006358596
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.88
ų
Cell a
3.4206
Å
Cell b
3.4206
Å
Cell c
13.8769
Å
α angle
97.08
°
β angle
97.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Cu3H10
Na
4.00 · 23.5%
Cu
3.00 · 17.6%
H
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-52.0855
eV
Raw total energy
-52.0855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_28_spg2

Decomposition

Na2CuH3 NaH7 Cu

Computed at

2023-12-20 10:50:29

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: agm006358596).

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 agm006358596
data_agm006358596
_cell_length_a     3.42061
_cell_length_b     3.42061
_cell_length_c     13.87693
_cell_angle_alpha  97.07960
_cell_angle_beta   97.07960
_cell_angle_gamma  90.00000
_cell_volume       159.88304
_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 0.57135 0.57135 0.14269 1.00000
  Na2 Na 0.42865 0.42865 0.85731 1.00000
  Na3 Na 0.29612 0.29612 0.59224 1.00000
  Na4 Na 0.70388 0.70388 0.40776 1.00000
  Cu1 Cu 0.14266 0.14266 0.28532 1.00000
  Cu2 Cu 0.85734 0.85734 0.71468 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13449 0.63449 0.26899 1.00000
  H2 H 0.05914 0.05914 0.11828 1.00000
  H3 H 0.63449 0.13449 0.26899 1.00000
  H4 H 0.86551 0.36551 0.73101 1.00000
  H5 H 0.36551 0.86551 0.73101 1.00000
  H6 H 0.94086 0.94086 0.88172 1.00000
  H7 H 0.20683 0.20683 0.41367 1.00000
  H8 H 0.79317 0.79317 0.58633 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
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