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NaMnSnH4

Alexandria ALEX

Alex-ID: agm007655083 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaMnSnH4
Alex-ID
agm007655083
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
191.82
ų
Cell a
6.9166
Å
Cell b
6.9166
Å
Cell c
5.5841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnSnH4
Na
2.00 · 14.3%
Mn
2.00 · 14.3%
Sn
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
0.0900
eV/atom
Corrected total energy
-53.6411
eV
Raw total energy
-53.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
3.8348
Total magnetisation
5.5886
μB

Additional Information

Prototype ID

ABCD4_1415_spg63

Decomposition

Na3MnH8 Mn4H3 Sn SnH2

Computed at

2024-02-09 07:17:50

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: agm007655083).

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 agm007655083
data_agm007655083
_cell_length_a     6.91659
_cell_length_b     6.91659
_cell_length_c     5.58411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.10714
_cell_volume       191.81689
_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
  Na1 Na 0.72252 0.27748 0.75000 1.00000
  Na2 Na 0.27748 0.72252 0.25000 1.00000
  Mn1 Mn 0.96160 0.03840 0.75000 1.00000
  Mn2 Mn 0.03840 0.96160 0.25000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.92177 0.65384 0.25000 1.00000
  H2 H 0.34616 0.07823 0.25000 1.00000
  H3 H 0.92854 0.07146 0.06006 1.00000
  H4 H 0.92854 0.07146 0.43994 1.00000
  H5 H 0.07146 0.92854 0.93994 1.00000
  H6 H 0.07146 0.92854 0.56006 1.00000
  H7 H 0.07823 0.34616 0.75000 1.00000
  H8 H 0.65384 0.92177 0.75000 1.00000
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