Navigation

HEAS Data Platform · Materials Science Database

Nb4Al3H2

Alexandria ALEX

Alex-ID: agm006355388 · Space group: C2/m (#12)

Basic Information

Formula
Nb4Al3H2
Alex-ID
agm006355388
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.71
ų
Cell a
5.1615
Å
Cell b
5.1615
Å
Cell c
7.1901
Å
α angle
84.03
°
β angle
84.03
°
γ angle
41.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Al3H2
Nb
4.00 · 44.4%
Al
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2975
eV/atom
Corrected total energy
-60.6729
eV
Raw total energy
-60.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_141_spg12

Decomposition

Nb2Al NbAl3 NbH

Computed at

2024-02-23 17:06:15

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: agm006355388).

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 agm006355388
data_agm006355388
_cell_length_a     5.16153
_cell_length_b     5.16153
_cell_length_c     7.19009
_cell_angle_alpha  84.03272
_cell_angle_beta   84.03272
_cell_angle_gamma  41.32612
_cell_volume       125.70842
_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 0.70555 0.70555 0.86882 1.00000
  Nb2 Nb 0.29445 0.29445 0.13118 1.00000
  Nb3 Nb 0.86953 0.86953 0.41770 1.00000
  Nb4 Nb 0.13047 0.13047 0.58230 1.00000
  Al1 Al 0.58303 0.58303 0.27001 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.41697 0.41697 0.72999 1.00000
  H1 H 0.70304 0.70304 0.59491 1.00000
  H2 H 0.29696 0.29696 0.40509 1.00000
Get direct link