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ZrNb(Fe2H3)2

Alexandria ALEX

Alex-ID: agm007017823 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrNb(Fe2H3)2
Alex-ID
agm007017823
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
102.11
ų
Cell a
4.2720
Å
Cell b
4.2720
Å
Cell c
6.4607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb(Fe2H3)2
Zr
1.00 · 8.3%
Nb
1.00 · 8.3%
Fe
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-73.3403
eV
Raw total energy
-73.3403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8151
Total magnetisation
7.0405
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

Zr(NbH3)2 ZrFeH6 Fe

Computed at

2025-05-27 18:28:34

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: agm007017823).

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 agm007017823
data_agm007017823
_cell_length_a     4.27200
_cell_length_b     4.27200
_cell_length_c     6.46072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.11120
_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 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.66667 0.33333 0.18375 1.00000
  Fe2 Fe 0.33333 0.66667 0.18375 1.00000
  Fe3 Fe 0.33333 0.66667 0.81625 1.00000
  Fe4 Fe 0.66667 0.33333 0.81625 1.00000
  H1 H 0.50000 0.50000 0.36271 1.00000
  H2 H 0.50000 0.50000 0.63729 1.00000
  H3 H 0.50000 0.00000 0.36271 1.00000
  H4 H 0.00000 0.50000 0.36271 1.00000
  H5 H 0.50000 0.00000 0.63729 1.00000
  H6 H 0.00000 0.50000 0.63729 1.00000
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