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Nb3ZnCu2H9

Alexandria ALEX

Alex-ID: agm090880948 · Space group: P1 (#1)

Basic Information

Formula
Nb3ZnCu2H9
Alex-ID
agm090880948
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.30
ų
Cell a
4.7323
Å
Cell b
5.2779
Å
Cell c
5.4917
Å
α angle
90.37
°
β angle
83.71
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3ZnCu2H9
Nb
3.00 · 20.0%
Zn
1.00 · 6.7%
Cu
2.00 · 13.3%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-69.4101
eV
Raw total energy
-69.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
4.7417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_630_spg1

Decomposition

Zn8Cu5 NbH2 Cu CuH4

Computed at

2025-05-28 06:06:51

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: agm090880948).

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 agm090880948
data_agm090880948
_cell_length_a     4.73227
_cell_length_b     5.27790
_cell_length_c     5.49172
_cell_angle_alpha  90.36694
_cell_angle_beta   83.71260
_cell_angle_gamma  68.06373
_cell_volume       126.30113
_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 0.36023 0.26070 0.62802 1.00000
  Nb2 Nb 0.69167 0.65323 0.44945 1.00000
  Nb3 Nb 0.03859 0.85147 0.82918 1.00000
  Zn1 Zn 0.93422 0.05053 0.33151 1.00000
  Cu1 Cu 0.44283 0.00671 0.11024 1.00000
  Cu2 Cu 0.75555 0.45910 0.92999 1.00000
  H1 H 0.53930 0.38873 0.33467 1.00000
  H2 H 0.26870 0.93968 0.54869 1.00000
  H3 H 0.08453 0.33831 0.36382 1.00000
  H4 H 0.65665 0.88443 0.72515 1.00000
  H5 H 0.08173 0.63148 0.53660 1.00000
  H6 H 0.45348 0.56398 0.75573 1.00000
  H7 H 0.14410 0.16491 0.92817 1.00000
  H8 H 0.64133 0.17684 0.92514 1.00000
  H9 H 0.90709 0.62991 0.10363 1.00000
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