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NbGa(FeH4)2

Alexandria ALEX

Alex-ID: agm007477196 · Space group: C2/m (#12)

Basic Information

Formula
NbGa(FeH4)2
Alex-ID
agm007477196
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.75
ų
Cell a
4.5003
Å
Cell b
4.5003
Å
Cell c
5.4360
Å
α angle
70.29
°
β angle
109.71
°
γ angle
130.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGa(FeH4)2
Nb
1.00 · 8.3%
Ga
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
0.0451
eV/atom
Corrected total energy
-55.4015
eV
Raw total energy
-55.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
4.4291
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D8_516_spg12

Decomposition

NbH2 Ga3Fe H2 FeH

Computed at

2025-05-27 07:17:08

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: agm007477196).

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 agm007477196
data_agm007477196
_cell_length_a     4.50033
_cell_length_b     4.50033
_cell_length_c     5.43601
_cell_angle_alpha  70.28756
_cell_angle_beta   109.71244
_cell_angle_gamma  130.48377
_cell_volume       77.74668
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.69674 0.30326 0.14045 1.00000
  Fe2 Fe 0.30326 0.69674 0.85955 1.00000
  H1 H 0.10526 0.89474 0.63217 1.00000
  H2 H 0.27926 0.72074 0.14977 1.00000
  H3 H 0.89474 0.10526 0.36783 1.00000
  H4 H 0.72074 0.27926 0.85023 1.00000
  H5 H 0.89355 0.58956 0.34173 1.00000
  H6 H 0.10645 0.41044 0.65827 1.00000
  H7 H 0.41044 0.10645 0.34173 1.00000
  H8 H 0.58956 0.89355 0.65827 1.00000
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