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Nb2AsH7

Alexandria ALEX

Alex-ID: agm006201819 · Space group: Cm (#8)

Basic Information

Formula
Nb2AsH7
Alex-ID
agm006201819
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.63
ų
Cell a
3.2726
Å
Cell b
3.2726
Å
Cell c
9.9852
Å
α angle
83.87
°
β angle
83.87
°
γ angle
86.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AsH7
Nb
2.00 · 20.0%
As
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.0789
eV/atom
Corrected total energy
-48.2557
eV
Raw total energy
-48.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
2.5137
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C7_1137_spg1

Decomposition

Nb2As2H AsH9 NbH2

Computed at

2024-02-21 19:55:00

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: agm006201819).

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 agm006201819
data_agm006201819
_cell_length_a     3.27258
_cell_length_b     3.27258
_cell_length_c     9.98521
_cell_angle_alpha  83.87435
_cell_angle_beta   83.87435
_cell_angle_gamma  86.96967
_cell_volume       105.62876
_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 0.42062 0.42062 0.19618 1.00000
  Nb2 Nb 0.63244 0.63244 0.88046 1.00000
  As1 As 0.10060 0.10060 0.00627 1.00000
  H1 H 0.22158 0.22158 0.50614 1.00000
  H2 H 0.32031 0.87565 0.30265 1.00000
  H3 H 0.79992 0.79992 0.19262 1.00000
  H4 H 0.29348 0.29348 0.56845 1.00000
  H5 H 0.17316 0.66177 0.77225 1.00000
  H6 H 0.87565 0.32031 0.30265 1.00000
  H7 H 0.66177 0.17316 0.77225 1.00000
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