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ZrNb2(FeH4)3

Alexandria ALEX

Alex-ID: agm006558952 · Space group: R-3m (#166)

Basic Information

Formula
ZrNb2(FeH4)3
Alex-ID
agm006558952
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.66
ų
Cell a
5.6230
Å
Cell b
5.6230
Å
Cell c
5.6230
Å
α angle
60.68
°
β angle
60.68
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb2(FeH4)3
Zr
1.00 · 5.6%
Nb
2.00 · 11.1%
Fe
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-94.5826
eV
Raw total energy
-94.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0783
Total magnetisation
6.0325
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

ZrFeH6 NbH2 FeH

Computed at

2025-05-26 11:24:51

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: agm006558952).

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 agm006558952
data_agm006558952
_cell_length_a     5.62305
_cell_length_b     5.62305
_cell_length_c     5.62305
_cell_angle_alpha  60.68443
_cell_angle_beta   60.68443
_cell_angle_gamma  60.68443
_cell_volume       127.66094
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.60681 0.60681 0.60681 1.00000
  Nb2 Nb 0.39319 0.39319 0.39319 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26572 0.26572 0.82382 1.00000
  H2 H 0.83952 0.83952 0.45366 1.00000
  H3 H 0.83952 0.45366 0.83952 1.00000
  H4 H 0.26572 0.82382 0.26572 1.00000
  H5 H 0.45366 0.83952 0.83952 1.00000
  H6 H 0.82382 0.26572 0.26572 1.00000
  H7 H 0.73428 0.73428 0.17618 1.00000
  H8 H 0.16048 0.16048 0.54634 1.00000
  H9 H 0.16048 0.54634 0.16048 1.00000
  H10 H 0.73428 0.17618 0.73428 1.00000
  H11 H 0.54634 0.16048 0.16048 1.00000
  H12 H 0.17618 0.73428 0.73428 1.00000
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