Mn(BH4)2

Alexandria ALEX

Alex-ID: agm005243522 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula

Mn(BH4)2

Alex-ID

agm005243522

Elements

Sites

Space group

P-4n2 (#118)

Crystal system

tetragonal

Volume

179.29

Å³

Cell a

5.5413

Cell b

5.5413

Cell c

5.8389

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(BH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0474

eV/atom

Formation energy

-0.1210

eV/atom

Corrected total energy

-99.5464

Raw total energy

-99.5464

Electronic Structure

Indirect band gap

1.7633

Direct band gap

1.7633

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB2C8_78_spg118

Decomposition

B2H5 BH9 MnB

Computed at

2023-05-08 22:06:27.383409

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: agm005243522).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243522
data_agm005243522
_cell_length_a     5.54129
_cell_length_b     5.54129
_cell_length_c     5.83885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.28699
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  B1 B 0.24941 0.25059 0.25000 1.00000
  B2 B 0.25059 0.75059 0.75000 1.00000
  B3 B 0.74941 0.24941 0.75000 1.00000
  B4 B 0.75059 0.74941 0.25000 1.00000
  H1 H 0.46604 0.28137 0.28542 1.00000
  H2 H 0.03396 0.78137 0.78542 1.00000
  H3 H 0.71863 0.46604 0.71458 1.00000
  H4 H 0.78137 0.96604 0.21458 1.00000
  H5 H 0.53396 0.71863 0.28542 1.00000
  H6 H 0.96604 0.21863 0.78542 1.00000
  H7 H 0.28137 0.53396 0.71458 1.00000
  H8 H 0.21863 0.03396 0.21458 1.00000
  H9 H 0.67015 0.14069 0.58194 1.00000
  H10 H 0.82985 0.64069 0.08194 1.00000
  H11 H 0.85931 0.67015 0.41806 1.00000
  H12 H 0.64069 0.17015 0.91806 1.00000
  H13 H 0.32985 0.85931 0.58194 1.00000
  H14 H 0.17015 0.35931 0.08194 1.00000
  H15 H 0.14069 0.32985 0.41806 1.00000
  H16 H 0.35931 0.82985 0.91806 1.00000

Get direct link