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Na2ZnCuH5

Alexandria ALEX

Alex-ID: agm005157615 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2ZnCuH5
Alex-ID
agm005157615
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
219.63
ų
Cell a
3.0577
Å
Cell b
7.1233
Å
Cell c
10.3244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnCuH5
Na
4.00 · 22.2%
Zn
2.00 · 11.1%
Cu
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-50.4195
eV
Raw total energy
-50.4195
eV

Electronic Structure

Indirect band gap
2.2631
eV
Direct band gap
2.3913
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_237_spg36

Decomposition

NaH7 Na2ZnH4 Zn8Cu5 Cu

Computed at

2023-01-07 22:18:28.765696

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: agm005157615).

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 agm005157615
data_agm005157615
_cell_length_a     3.05768
_cell_length_b     7.12328
_cell_length_c     10.32436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.39358
_cell_volume       219.63160
_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 0.79734 0.59468 0.84006 1.00000
  Na2 Na 0.11247 0.22493 0.61182 1.00000
  Na3 Na 0.20266 0.40532 0.34006 1.00000
  Na4 Na 0.88753 0.77507 0.11182 1.00000
  Zn1 Zn 0.56317 0.12634 0.92059 1.00000
  Zn2 Zn 0.43683 0.87366 0.42059 1.00000
  Cu1 Cu 0.81206 0.62412 0.56800 1.00000
  Cu2 Cu 0.18794 0.37588 0.06800 1.00000
  H1 H 0.28934 0.57868 0.99488 1.00000
  H2 H 0.61369 0.22737 0.77775 1.00000
  H3 H 0.44715 0.89431 0.93688 1.00000
  H4 H 0.30748 0.61496 0.65980 1.00000
  H5 H 0.92148 0.84297 0.51419 1.00000
  H6 H 0.71066 0.42132 0.49488 1.00000
  H7 H 0.38631 0.77263 0.27775 1.00000
  H8 H 0.55285 0.10569 0.43688 1.00000
  H9 H 0.69252 0.38504 0.15980 1.00000
  H10 H 0.07852 0.15703 0.01419 1.00000
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