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Na2CuH3

Alexandria ALEX

Alex-ID: agm007375099 · Space group: P-1 (#2)

Basic Information

Formula
Na2CuH3
Alex-ID
agm007375099
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.68
ų
Cell a
5.4688
Å
Cell b
5.1951
Å
Cell c
6.3782
Å
α angle
68.84
°
β angle
73.54
°
γ angle
63.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuH3
Na
4.00 · 33.3%
Cu
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-35.5096
eV
Raw total energy
-35.5096
eV

Electronic Structure

Indirect band gap
2.0512
eV
Direct band gap
2.3041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Na2CuH3

Computed at

2025-02-24 09:24:51

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: agm007375099).

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 agm007375099
data_agm007375099
_cell_length_a     5.46877
_cell_length_b     5.19509
_cell_length_c     6.37816
_cell_angle_alpha  68.84315
_cell_angle_beta   73.54077
_cell_angle_gamma  63.56450
_cell_volume       149.68248
_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 0.54816 0.82671 0.30915 1.00000
  Na2 Na 0.81652 0.41412 0.85325 1.00000
  Na3 Na 0.18348 0.58588 0.14675 1.00000
  Na4 Na 0.45184 0.17329 0.69085 1.00000
  Cu1 Cu 0.06703 0.86508 0.68708 1.00000
  Cu2 Cu 0.93297 0.13492 0.31292 1.00000
  H1 H 0.61847 0.34200 0.25978 1.00000
  H2 H 0.38153 0.65800 0.74022 1.00000
  H3 H 0.03461 0.21327 0.51026 1.00000
  H4 H 0.82687 0.87684 0.91154 1.00000
  H5 H 0.17313 0.12316 0.08846 1.00000
  H6 H 0.96539 0.78673 0.48974 1.00000
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