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MnSbH6

Alexandria ALEX

Alex-ID: agm079237475 · Space group: Cm (#8)

Basic Information

Formula
MnSbH6
Alex-ID
agm079237475
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.73
ų
Cell a
4.3613
Å
Cell b
4.3782
Å
Cell c
4.9628
Å
α angle
79.29
°
β angle
63.89
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSbH6
Mn
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.1127
eV/atom
Corrected total energy
-31.8288
eV
Raw total energy
-31.8288
eV

Electronic Structure

Indirect band gap
0.1620
eV
Direct band gap
0.7736
eV
DOS at Fermi level
0.5875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_91_spg121

Decomposition

SbH3 H2 MnH2

Computed at

2025-06-26 21:14:41

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: agm079237475).

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 agm079237475
data_agm079237475
_cell_length_a     4.36125
_cell_length_b     4.37821
_cell_length_c     4.96276
_cell_angle_alpha  79.29253
_cell_angle_beta   63.88516
_cell_angle_gamma  60.14471
_cell_volume       73.72761
_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 0.75862 0.80664 0.67520 1.00000
  Sb1 Sb 0.00702 0.15437 0.83084 1.00000
  H1 H 0.49696 0.01606 0.99180 1.00000
  H2 H 0.67367 0.76761 0.40237 1.00000
  H3 H 0.15581 0.76807 0.40282 1.00000
  H4 H 0.74845 0.54997 0.48405 1.00000
  H5 H 0.69234 0.13690 0.47791 1.00000
  H6 H 0.21712 0.55036 0.48501 1.00000
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