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NbZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007746705 · Space group: C2/m (#12)

Basic Information

Formula
NbZn(CuH4)2
Alex-ID
agm007746705
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.02
ų
Cell a
5.0487
Å
Cell b
5.0487
Å
Cell c
6.2132
Å
α angle
78.44
°
β angle
78.44
°
γ angle
34.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn(CuH4)2
Nb
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2182
eV/atom
Formation energy
0.1105
eV/atom
Corrected total energy
-44.2596
eV
Raw total energy
-44.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1072_spg2

Decomposition

Zn8Cu5 ZnH2 NbH2 CuH4

Computed at

2024-08-07 23:44:32.061599

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: agm007746705).

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 agm007746705
data_agm007746705
_cell_length_a     5.04867
_cell_length_b     5.04867
_cell_length_c     6.21321
_cell_angle_alpha  78.44472
_cell_angle_beta   78.44472
_cell_angle_gamma  34.19301
_cell_volume       87.02407
_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
  Nb1 Nb 0.26155 0.73845 0.00000 1.00000
  Zn1 Zn 0.26113 0.73887 0.50000 1.00000
  Cu1 Cu 0.97444 0.45119 0.67118 1.00000
  Cu2 Cu 0.54881 0.02556 0.32882 1.00000
  H1 H 0.88555 0.36259 0.03567 1.00000
  H2 H 0.45987 0.93668 0.82078 1.00000
  H3 H 0.63741 0.11445 0.96433 1.00000
  H4 H 0.79131 0.26828 0.76510 1.00000
  H5 H 0.73172 0.20869 0.23490 1.00000
  H6 H 0.13843 0.61518 0.77515 1.00000
  H7 H 0.38482 0.86157 0.22485 1.00000
  H8 H 0.06332 0.54013 0.17922 1.00000
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