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Ba2Fe3NiH12

Alexandria ALEX

Alex-ID: agm006570331 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Fe3NiH12
Alex-ID
agm006570331
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.81
ų
Cell a
6.1686
Å
Cell b
6.1686
Å
Cell c
6.1686
Å
α angle
58.38
°
β angle
58.38
°
γ angle
58.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Fe3NiH12
Ba
2.00 · 11.1%
Fe
3.00 · 16.7%
Ni
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.2393
eV/atom
Corrected total energy
-78.2011
eV
Raw total energy
-78.2011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9700
Total magnetisation
4.0863
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Ba(NiH3)2 BaFeH8 Ba2FeH6 Fe

Computed at

2024-02-26 10:35:03

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: agm006570331).

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 agm006570331
data_agm006570331
_cell_length_a     6.16859
_cell_length_b     6.16859
_cell_length_c     6.16859
_cell_angle_alpha  58.37645
_cell_angle_beta   58.37645
_cell_angle_gamma  58.37645
_cell_volume       159.80677
_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
  Ba1 Ba 0.37702 0.37702 0.37702 1.00000
  Ba2 Ba 0.62298 0.62298 0.62298 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.67068 0.09432 0.67068 1.00000
  H2 H 0.07480 0.67247 0.07480 1.00000
  H3 H 0.67247 0.07480 0.07480 1.00000
  H4 H 0.09432 0.67068 0.67068 1.00000
  H5 H 0.07480 0.07480 0.67247 1.00000
  H6 H 0.67068 0.67068 0.09432 1.00000
  H7 H 0.32932 0.90568 0.32932 1.00000
  H8 H 0.92520 0.32753 0.92520 1.00000
  H9 H 0.32753 0.92520 0.92520 1.00000
  H10 H 0.90568 0.32932 0.32932 1.00000
  H11 H 0.92520 0.92520 0.32753 1.00000
  H12 H 0.32932 0.32932 0.90568 1.00000
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