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Ba2Mn3FeH12

Alexandria ALEX

Alex-ID: agm006570147 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Mn3FeH12
Alex-ID
agm006570147
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.85
ų
Cell a
6.1958
Å
Cell b
6.1958
Å
Cell c
6.1958
Å
α angle
59.65
°
β angle
59.65
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mn3FeH12
Ba
2.00 · 11.1%
Mn
3.00 · 16.7%
Fe
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-83.2752
eV
Raw total energy
-83.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2929
Total magnetisation
9.0798
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Ba(MnH4)2 BaFeH8 Mn4H3 Ba2FeH6

Computed at

2024-02-26 10:35:20

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: agm006570147).

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 agm006570147
data_agm006570147
_cell_length_a     6.19580
_cell_length_b     6.19580
_cell_length_c     6.19580
_cell_angle_alpha  59.65261
_cell_angle_beta   59.65261
_cell_angle_gamma  59.65261
_cell_volume       166.85371
_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 0.37325 0.37325 0.37325 1.00000
  Ba2 Ba 0.62675 0.62675 0.62675 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07722 0.66579 0.66579 1.00000
  H2 H 0.67816 0.07781 0.07781 1.00000
  H3 H 0.07781 0.07781 0.67816 1.00000
  H4 H 0.66579 0.66579 0.07722 1.00000
  H5 H 0.07781 0.67816 0.07781 1.00000
  H6 H 0.66579 0.07722 0.66579 1.00000
  H7 H 0.92278 0.33421 0.33421 1.00000
  H8 H 0.32184 0.92219 0.92219 1.00000
  H9 H 0.92219 0.92219 0.32184 1.00000
  H10 H 0.33421 0.33421 0.92278 1.00000
  H11 H 0.92219 0.32184 0.92219 1.00000
  H12 H 0.33421 0.92278 0.33421 1.00000
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