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BaFe2H7

Alexandria ALEX

Alex-ID: agm006209158 · Space group: Pm (#6)

Basic Information

Formula
BaFe2H7
Alex-ID
agm006209158
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
79.98
ų
Cell a
4.4540
Å
Cell b
3.2287
Å
Cell c
9.3859
Å
α angle
120.92
°
β angle
68.19
°
γ angle
136.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2H7
H
7.00 · 70.0%
Fe
2.00 · 20.0%
Ba
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4216
eV/atom
Formation energy
0.1149
eV/atom
Corrected total energy
-40.3776
eV
Raw total energy
-40.3776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
4.6420
Total magnetisation
2.7139
μB

Additional Information

Prototype ID

AB2C7_1114_spg6

Decomposition

BaFeH8 Ba2FeH6 Fe

Computed at

2024-02-01 08:22:16

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: agm006209158).

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 agm006209158
data_agm006209158
_cell_length_a     4.45401
_cell_length_b     3.22874
_cell_length_c     9.38586
_cell_angle_alpha  120.92489
_cell_angle_beta   68.18889
_cell_angle_gamma  136.30795
_cell_volume       79.98469
_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
  H1 H 0.97396 0.51912 0.44504 1.00000
  H2 H 0.97306 0.15220 0.57730 1.00000
  H3 H 0.47274 0.47459 0.72184 1.00000
  H4 H 0.97353 0.28998 0.25391 1.00000
  H5 H 0.47476 0.57941 0.44933 1.00000
  H6 H 0.47304 0.29204 0.26033 1.00000
  H7 H 0.97252 0.54688 0.75440 1.00000
  Fe1 Fe 0.47270 0.86650 0.65053 1.00000
  Fe2 Fe 0.47276 0.93143 0.35660 1.00000
  Ba1 Ba 0.97332 0.40523 0.99887 1.00000
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