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Ba2Fe2H3

Alexandria ALEX

Alex-ID: agm006299447 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Fe2H3
Alex-ID
agm006299447
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.34
ų
Cell a
8.5507
Å
Cell b
8.5507
Å
Cell c
4.4236
Å
α angle
89.37
°
β angle
89.37
°
γ angle
25.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Fe2H3
Ba
2.00 · 28.6%
Fe
2.00 · 28.6%
H
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5442
eV/atom
Formation energy
0.1669
eV/atom
Corrected total energy
-29.3219
eV
Raw total energy
-29.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
5.2669
Total magnetisation
5.0136
μB

Additional Information

Prototype ID

A2B2C3_212_spg65

Decomposition

Ba Fe BaH2

Computed at

2024-06-24 12:00:07.804330

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: agm006299447).

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 agm006299447
data_agm006299447
_cell_length_a     8.55074
_cell_length_b     8.55074
_cell_length_c     4.42356
_cell_angle_alpha  89.36911
_cell_angle_beta   89.36911
_cell_angle_gamma  25.52198
_cell_volume       139.34300
_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 0.15262 0.15262 0.25276 1.00000
  Ba2 Ba 0.84738 0.84738 0.74724 1.00000
  Fe1 Fe 0.48386 0.48386 0.24507 1.00000
  Fe2 Fe 0.51614 0.51614 0.75493 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.23665 0.23665 0.75056 1.00000
  H3 H 0.76335 0.76335 0.24944 1.00000
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