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BaMn2InH6

Alexandria ALEX

Alex-ID: agm008024597 · Space group: C2/c (#15)

Basic Information

Formula
BaMn2InH6
Alex-ID
agm008024597
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.42
ų
Cell a
7.6335
Å
Cell b
7.6335
Å
Cell c
4.6424
Å
α angle
89.17
°
β angle
89.17
°
γ angle
117.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn2InH6
Ba
2.00 · 10.0%
Mn
4.00 · 20.0%
In
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-87.7532
eV
Raw total energy
-87.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
6.2228
Total magnetisation
10.1185
μB

Additional Information

Prototype ID

ABC2D6_1160_spg15

Decomposition

Ba2MnH6 Ba(MnH4)2 Mn4H3 In

Computed at

2024-02-09 06:39:51

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: agm008024597).

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 agm008024597
data_agm008024597
_cell_length_a     7.63346
_cell_length_b     7.63346
_cell_length_c     4.64242
_cell_angle_alpha  89.17448
_cell_angle_beta   89.17448
_cell_angle_gamma  117.70099
_cell_volume       239.41537
_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 0.34513 0.65487 0.75000 1.00000
  Ba2 Ba 0.65487 0.34513 0.25000 1.00000
  Mn1 Mn 0.10573 0.24156 0.23849 1.00000
  Mn2 Mn 0.75844 0.89427 0.26151 1.00000
  Mn3 Mn 0.89427 0.75844 0.76151 1.00000
  Mn4 Mn 0.24156 0.10573 0.73849 1.00000
  In1 In 0.88229 0.11771 0.75000 1.00000
  In2 In 0.11771 0.88229 0.25000 1.00000
  H1 H 0.35483 0.00145 0.56300 1.00000
  H2 H 0.99855 0.64517 0.93700 1.00000
  H3 H 0.64517 0.99855 0.43700 1.00000
  H4 H 0.00145 0.35483 0.06300 1.00000
  H5 H 0.28668 0.28721 0.47744 1.00000
  H6 H 0.71279 0.71332 0.02256 1.00000
  H7 H 0.71332 0.71279 0.52256 1.00000
  H8 H 0.28721 0.28668 0.97744 1.00000
  H9 H 0.48006 0.22727 0.76189 1.00000
  H10 H 0.77273 0.51994 0.73811 1.00000
  H11 H 0.51994 0.77273 0.23811 1.00000
  H12 H 0.22727 0.48006 0.26189 1.00000
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