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BaMnH6

Alexandria ALEX

Alex-ID: agm111439142 · Space group: P3m1 (#156)

Basic Information

Formula
BaMnH6
Alex-ID
agm111439142
Elements
3
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
108.40
ų
Cell a
4.4751
Å
Cell b
5.2891
Å
Cell c
5.2856
Å
α angle
119.95
°
β angle
89.99
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnH6
Ba
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-32.0977
eV
Raw total energy
-32.0977
eV

Electronic Structure

Indirect band gap
1.2707
eV
Direct band gap
1.2707
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_2225_spg6

Decomposition

Ba(MnH4)2 Ba2MnH6 H2

Computed at

2025-06-26 08:59:04

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: agm111439142).

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 agm111439142
data_agm111439142
_cell_length_a     4.47508
_cell_length_b     5.28914
_cell_length_c     5.28563
_cell_angle_alpha  119.95476
_cell_angle_beta   89.99250
_cell_angle_gamma  90.06115
_cell_volume       108.39538
_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 0.34806 0.66664 0.33338 1.00000
  Mn1 Mn 0.96927 0.00014 0.00002 1.00000
  H1 H 0.21326 0.73872 0.86995 1.00000
  H2 H 0.21145 0.13271 0.26390 1.00000
  H3 H 0.21148 0.13169 0.86760 1.00000
  H4 H 0.83304 0.82771 0.66558 1.00000
  H5 H 0.83309 0.83523 0.16976 1.00000
  H6 H 0.83225 0.33384 0.16315 1.00000
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