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NbZnH4

Alexandria ALEX

Alex-ID: agm007359868 · Space group: P2_1/m (#11)

Basic Information

Formula
NbZnH4
Alex-ID
agm007359868
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
98.81
ų
Cell a
2.9017
Å
Cell b
5.7079
Å
Cell c
6.0273
Å
α angle
81.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZnH4
Nb
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-48.5643
eV
Raw total energy
-48.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
2.2245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_139_spg12

Decomposition

ZnH2 NbH2

Computed at

2024-10-21 20:17:51.438282

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: agm007359868).

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 agm007359868
data_agm007359868
_cell_length_a     2.90172
_cell_length_b     5.70787
_cell_length_c     6.02726
_cell_angle_alpha  81.81477
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.81039
_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 0.75000 0.45354 0.26010 1.00000
  Nb2 Nb 0.25000 0.54646 0.73990 1.00000
  Zn1 Zn 0.25000 0.01741 0.17436 1.00000
  Zn2 Zn 0.75000 0.98259 0.82564 1.00000
  H1 H 0.25000 0.69194 0.25243 1.00000
  H2 H 0.75000 0.30806 0.74757 1.00000
  H3 H 0.75000 0.13427 0.37514 1.00000
  H4 H 0.25000 0.86573 0.62486 1.00000
  H5 H 0.75000 0.63558 0.93775 1.00000
  H6 H 0.25000 0.35494 0.48014 1.00000
  H7 H 0.75000 0.64506 0.51986 1.00000
  H8 H 0.25000 0.36442 0.06225 1.00000
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