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Nb3As2H9

Alexandria ALEX

Alex-ID: agm006196161 · Space group: P-3m1 (#164)

Basic Information

Formula
Nb3As2H9
Alex-ID
agm006196161
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
122.82
ų
Cell a
3.7387
Å
Cell b
3.7387
Å
Cell c
10.1461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3As2H9
As
2.00 · 14.3%
Nb
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4117
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-66.8983
eV
Raw total energy
-66.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_222_spg164

Decomposition

Nb2As2H AsH9 NbH2

Computed at

2024-02-01 15:45:13

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: agm006196161).

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 agm006196161
data_agm006196161
_cell_length_a     3.73875
_cell_length_b     3.73875
_cell_length_c     10.14605
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.82323
_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
  As1 As 0.33333 0.66667 0.79522 1.00000
  As2 As 0.66667 0.33333 0.20478 1.00000
  Nb1 Nb 0.33333 0.66667 0.38550 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.66667 0.33333 0.61450 1.00000
  H1 H 0.83386 0.66773 0.43044 1.00000
  H2 H 0.83386 0.16614 0.43044 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16614 0.83386 0.56956 1.00000
  H5 H 0.66773 0.83386 0.56956 1.00000
  H6 H 0.33227 0.16614 0.43044 1.00000
  H7 H 0.16614 0.33227 0.56956 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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