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Ba(FeH2)4

Alexandria ALEX

Alex-ID: agm006569415 · Space group: C2/m (#12)

Basic Information

Formula
Ba(FeH2)4
Alex-ID
agm006569415
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.20
ų
Cell a
5.1111
Å
Cell b
5.1111
Å
Cell c
6.2692
Å
α angle
78.83
°
β angle
78.83
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(FeH2)4
Ba
1.00 · 7.7%
Fe
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.1474
eV/atom
Corrected total energy
-63.6076
eV
Raw total energy
-63.6076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0900
eV
DOS at Fermi level
5.0520
Total magnetisation
6.5402
μB

Additional Information

Prototype ID

AB4C8_191_spg2

Decomposition

BaFeH8 Fe

Computed at

2024-02-29 16:23:13.170707

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: agm006569415).

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 agm006569415
data_agm006569415
_cell_length_a     5.11112
_cell_length_b     5.11112
_cell_length_c     6.26920
_cell_angle_alpha  78.82708
_cell_angle_beta   78.82708
_cell_angle_gamma  59.97163
_cell_volume       138.19764
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.75352 0.24648 0.00000 1.00000
  Fe2 Fe 0.24648 0.75352 0.00000 1.00000
  Fe3 Fe 0.75125 0.75125 0.99939 1.00000
  Fe4 Fe 0.24875 0.24875 0.00061 1.00000
  H1 H 0.60756 0.10379 0.85113 1.00000
  H2 H 0.10379 0.60756 0.85113 1.00000
  H3 H 0.60807 0.60807 0.85511 1.00000
  H4 H 0.10920 0.10920 0.83932 1.00000
  H5 H 0.89080 0.89080 0.16068 1.00000
  H6 H 0.39193 0.39193 0.14489 1.00000
  H7 H 0.89621 0.39244 0.14887 1.00000
  H8 H 0.39244 0.89621 0.14887 1.00000
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