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Nb3MoH6

Alexandria ALEX

Alex-ID: agm095823916 · Space group: R-3 (#148)

Basic Information

Formula
Nb3MoH6
Alex-ID
agm095823916
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
172.21
ų
Cell a
5.5639
Å
Cell b
5.5640
Å
Cell c
5.5641
Å
α angle
89.30
°
β angle
89.30
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3MoH6
Nb
6.00 · 30.0%
Mo
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-124.0489
eV
Raw total energy
-124.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
7.6939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_65_spg9

Decomposition

NbH2 Mo

Computed at

2025-05-27 19:31:49

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: agm095823916).

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 agm095823916
data_agm095823916
_cell_length_a     5.56394
_cell_length_b     5.56398
_cell_length_c     5.56411
_cell_angle_alpha  89.29966
_cell_angle_beta   89.29697
_cell_angle_gamma  89.29232
_cell_volume       172.21304
_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 0.98745 0.50937 0.74965 1.00000
  Nb2 Nb 0.01254 0.49063 0.25037 1.00000
  Nb3 Nb 0.50939 0.74965 0.98733 1.00000
  Nb4 Nb 0.49060 0.25037 0.01266 1.00000
  Nb5 Nb 0.74965 0.98738 0.50950 1.00000
  Nb6 Nb 0.25038 0.01262 0.49050 1.00000
  Mo1 Mo 0.50001 0.50000 0.50001 1.00000
  Mo2 Mo 1.00000 0.00002 0.00001 1.00000
  H1 H 0.14478 0.69320 0.99404 1.00000
  H2 H 0.85518 0.30684 0.00598 1.00000
  H3 H 0.69318 0.99401 0.14486 1.00000
  H4 H 0.30681 0.00601 0.85514 1.00000
  H5 H 0.99411 0.14480 0.69319 1.00000
  H6 H 0.00593 0.85521 0.30681 1.00000
  H7 H 0.31454 0.68832 0.30169 1.00000
  H8 H 0.68547 0.31158 0.69827 1.00000
  H9 H 0.68854 0.30179 0.31460 1.00000
  H10 H 0.31144 0.69820 0.68540 1.00000
  H11 H 0.30185 0.31449 0.68842 1.00000
  H12 H 0.69815 0.68552 0.31157 1.00000
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