Mn5(SnH4)3

Alexandria ALEX

Alex-ID: agm006706142 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Mn5(SnH4)3

Alex-ID

agm006706142

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

738.00

Å³

Cell a

9.8603

Cell b

9.8603

Cell c

9.8603

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn5(SnH4)3

20.00 · 25.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2808

eV/atom

Formation energy

0.2057

eV/atom

Corrected total energy

-370.4755

Raw total energy

-370.4755

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

26.8127

Total magnetisation

53.0302

μB

Additional Information

Prototype ID

A3B5C12_110_spg2

Decomposition

SnH2 Mn4H3 MnH2

Computed at

2024-01-28 20:09:20.084873

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: agm006706142).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006706142
data_agm006706142
_cell_length_a     9.86034
_cell_length_b     9.86034
_cell_length_c     9.86034
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       737.99529
_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 0.37500 0.25000 0.62500 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.25000 0.12500 0.87500 1.00000
  Mn5 Mn 0.00000 0.50000 0.00000 1.00000
  Mn6 Mn 0.50000 0.00000 0.00000 1.00000
  Mn7 Mn 0.75000 0.37500 0.62500 1.00000
  Mn8 Mn 0.12500 0.87500 0.25000 1.00000
  Mn9 Mn 0.62500 0.37500 0.25000 1.00000
  Mn10 Mn 0.12500 0.75000 0.87500 1.00000
  Mn11 Mn 0.87500 0.25000 0.12500 1.00000
  Mn12 Mn 0.50000 0.50000 0.00000 1.00000
  Mn13 Mn 0.00000 0.00000 0.00000 1.00000
  Mn14 Mn 0.00000 0.50000 0.50000 1.00000
  Mn15 Mn 0.37500 0.62500 0.75000 1.00000
  Mn16 Mn 0.87500 0.12500 0.75000 1.00000
  Mn17 Mn 0.50000 0.50000 0.50000 1.00000
  Mn18 Mn 0.25000 0.62500 0.37500 1.00000
  Mn19 Mn 0.75000 0.87500 0.12500 1.00000
  Mn20 Mn 0.62500 0.75000 0.37500 1.00000
  Sn1 Sn 0.37500 0.12500 0.25000 1.00000
  Sn2 Sn 0.75000 0.12500 0.37500 1.00000
  Sn3 Sn 0.75000 0.62500 0.87500 1.00000
  Sn4 Sn 0.12500 0.37500 0.75000 1.00000
  Sn5 Sn 0.12500 0.25000 0.37500 1.00000
  Sn6 Sn 0.62500 0.25000 0.87500 1.00000
  Sn7 Sn 0.37500 0.75000 0.12500 1.00000
  Sn8 Sn 0.87500 0.75000 0.62500 1.00000
  Sn9 Sn 0.87500 0.62500 0.25000 1.00000
  Sn10 Sn 0.25000 0.37500 0.12500 1.00000
  Sn11 Sn 0.25000 0.87500 0.62500 1.00000
  Sn12 Sn 0.62500 0.87500 0.75000 1.00000
  H1 H 0.04383 0.98146 0.17054 1.00000
  H2 H 0.48146 0.43763 0.81092 1.00000
  H3 H 0.45617 0.32946 0.51854 1.00000
  H4 H 0.17054 0.04383 0.98146 1.00000
  H5 H 0.67054 0.68908 0.12671 1.00000
  H6 H 0.56237 0.18908 0.51854 1.00000
  H7 H 0.82946 0.37329 0.81092 1.00000
  H8 H 0.87329 0.04383 0.56237 1.00000
  H9 H 0.01854 0.68908 0.06237 1.00000
  H10 H 0.62671 0.18908 0.17054 1.00000
  H11 H 0.51854 0.45617 0.32946 1.00000
  H12 H 0.93763 0.98146 0.31092 1.00000
  H13 H 0.67054 0.48146 0.54383 1.00000
  H14 H 0.43763 0.12671 0.95617 1.00000
  H15 H 0.93763 0.45617 0.62671 1.00000
  H16 H 0.04383 0.56237 0.87329 1.00000
  H17 H 0.18908 0.17054 0.62671 1.00000
  H18 H 0.68908 0.06237 0.01854 1.00000
  H19 H 0.87329 0.32946 0.31092 1.00000
  H20 H 0.37329 0.06237 0.54383 1.00000
  H21 H 0.01854 0.82946 0.95617 1.00000
  H22 H 0.54383 0.37329 0.06237 1.00000
  H23 H 0.81092 0.48146 0.43763 1.00000
  H24 H 0.31092 0.87329 0.32946 1.00000
  H25 H 0.45617 0.62671 0.93763 1.00000
  H26 H 0.18908 0.51854 0.56237 1.00000
  H27 H 0.68908 0.12671 0.67054 1.00000
  H28 H 0.12671 0.67054 0.68908 1.00000
  H29 H 0.98146 0.17054 0.04383 1.00000
  H30 H 0.62671 0.93763 0.45617 1.00000
  H31 H 0.31092 0.93763 0.98146 1.00000
  H32 H 0.95617 0.43763 0.12671 1.00000
  H33 H 0.81092 0.82946 0.37329 1.00000
  H34 H 0.06237 0.54383 0.37329 1.00000
  H35 H 0.32946 0.51854 0.45617 1.00000
  H36 H 0.06237 0.01854 0.68908 1.00000
  H37 H 0.56237 0.87329 0.04383 1.00000
  H38 H 0.98146 0.31092 0.93763 1.00000
  H39 H 0.37329 0.81092 0.82946 1.00000
  H40 H 0.48146 0.54383 0.67054 1.00000
  H41 H 0.12671 0.95617 0.43763 1.00000
  H42 H 0.17054 0.62671 0.18908 1.00000
  H43 H 0.82946 0.95617 0.01854 1.00000
  H44 H 0.43763 0.81092 0.48146 1.00000
  H45 H 0.32946 0.31092 0.87329 1.00000
  H46 H 0.54383 0.67054 0.48146 1.00000
  H47 H 0.51854 0.56237 0.18908 1.00000
  H48 H 0.95617 0.01854 0.82946 1.00000

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