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BaFeH4

Alexandria ALEX

Alex-ID: agm007409018 · Space group: R-3m (#166)

Basic Information

Formula
BaFeH4
Alex-ID
agm007409018
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.29
ų
Cell a
7.7730
Å
Cell b
7.7730
Å
Cell c
7.7730
Å
α angle
39.14
°
β angle
39.14
°
γ angle
39.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeH4
Ba
2.00 · 16.7%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3481
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-47.6972
eV
Raw total energy
-47.6972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
11.4083
Total magnetisation
7.9807
μB

Additional Information

Prototype ID

ABC4_110_spg74

Decomposition

BaFeH8 Ba2FeH6 Fe

Computed at

2024-03-15 17:37:54.322470

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: agm007409018).

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 agm007409018
data_agm007409018
_cell_length_a     7.77295
_cell_length_b     7.77295
_cell_length_c     7.77295
_cell_angle_alpha  39.13619
_cell_angle_beta   39.13619
_cell_angle_gamma  39.13619
_cell_volume       168.29393
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.24194 0.24194 0.24194 1.00000
  Fe2 Fe 0.75806 0.75806 0.75806 1.00000
  H1 H 0.16232 0.16232 0.16232 1.00000
  H2 H 0.92990 0.44187 0.44187 1.00000
  H3 H 0.83768 0.83768 0.83768 1.00000
  H4 H 0.44187 0.44187 0.92990 1.00000
  H5 H 0.55813 0.55813 0.07010 1.00000
  H6 H 0.44187 0.92990 0.44187 1.00000
  H7 H 0.55813 0.07010 0.55813 1.00000
  H8 H 0.07010 0.55813 0.55813 1.00000
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