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BaFe2H8Rh

Alexandria ALEX

Alex-ID: agm002280481 · Space group: P-3 (#147)

Basic Information

Formula
BaFe2H8Rh
Alex-ID
agm002280481
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
116.20
ų
Cell a
4.6565
Å
Cell b
4.6552
Å
Cell c
6.1895
Å
α angle
89.99
°
β angle
90.05
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2H8Rh
H
8.00 · 66.7%
Rh
1.00 · 8.3%
Ba
1.00 · 8.3%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-54.6354
eV
Raw total energy
-54.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.6885
Total magnetisation
4.1825
μB

Additional Information

Prototype ID

ABC2D8_26_spg147

Decomposition

BaFeH8 Ba(H3Rh)2 FeH Ba3(H6Rh)2

Computed at

2018-11-06 10:20:48

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: agm002280481).

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 agm002280481
data_agm002280481
_cell_length_a     4.65645
_cell_length_b     4.65518
_cell_length_c     6.18955
_cell_angle_alpha  89.99235
_cell_angle_beta   90.05377
_cell_angle_gamma  119.99777
_cell_volume       116.19582
_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 0.63021 0.67157 0.87317 1.00000
  H2 H 0.32819 0.95873 0.87321 1.00000
  H3 H 0.04089 0.36955 0.87321 1.00000
  H4 H 0.36979 0.32843 0.12683 1.00000
  H5 H 0.67181 0.04127 0.12679 1.00000
  H6 H 0.95911 0.63045 0.12679 1.00000
  H7 H 0.33396 0.66700 0.33133 1.00000
  H8 H 0.66604 0.33300 0.66867 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.33349 0.66667 0.05875 1.00000
  Fe2 Fe 0.66651 0.33333 0.94125 1.00000
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