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Ba2FeH7

Alexandria ALEX

Alex-ID: agm006209159 · Space group: R-3m (#166)

Basic Information

Formula
Ba2FeH7
Alex-ID
agm006209159
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.05
ų
Cell a
5.2933
Å
Cell b
5.2929
Å
Cell c
8.5196
Å
α angle
108.02
°
β angle
71.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeH7
H
7.00 · 70.0%
Ba
2.00 · 20.0%
Fe
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.3845
eV/atom
Corrected total energy
-38.8314
eV
Raw total energy
-38.8314
eV

Electronic Structure

Indirect band gap
0.4557
eV
Direct band gap
0.4562
eV
DOS at Fermi level
1.4750
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

BaFeH8 Ba2FeH6 BaH2

Computed at

2024-02-07 12:34:26

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: agm006209159).

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 agm006209159
data_agm006209159
_cell_length_a     5.29326
_cell_length_b     5.29287
_cell_length_c     8.51964
_cell_angle_alpha  108.02196
_cell_angle_beta   71.94217
_cell_angle_gamma  119.99923
_cell_volume       193.04587
_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 0.08620 0.68791 0.10332 1.00000
  H2 H 0.86015 0.02337 0.89030 1.00000
  H3 H 0.30577 0.46905 0.89032 1.00000
  H4 H 0.08618 0.24264 0.10331 1.00000
  H5 H 0.47330 0.85542 0.49683 1.00000
  H6 H 0.64089 0.24263 0.10337 1.00000
  H7 H 0.86014 0.46910 0.89036 1.00000
  Ba1 Ba 0.36940 0.95999 0.80833 1.00000
  Ba2 Ba 0.57709 0.75157 0.18532 1.00000
  Fe1 Fe 0.97326 0.35571 0.99669 1.00000
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