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Na2MnInH6

Alexandria ALEX

Alex-ID: agm007393448 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2MnInH6
Alex-ID
agm007393448
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.45
ų
Cell a
5.3386
Å
Cell b
5.4264
Å
Cell c
5.4685
Å
α angle
119.33
°
β angle
120.27
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnInH6
Na
2.00 · 20.0%
Mn
1.00 · 10.0%
In
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.0191
eV/atom
Corrected total energy
-34.2066
eV
Raw total energy
-34.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
4.5350
Total magnetisation
1.9897
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

MnH2 Na3MnH8 In

Computed at

2024-02-08 22:33:55

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: agm007393448).

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 agm007393448
data_agm007393448
_cell_length_a     5.33856
_cell_length_b     5.42638
_cell_length_c     5.46851
_cell_angle_alpha  119.32559
_cell_angle_beta   120.27151
_cell_angle_gamma  89.18019
_cell_volume       113.45058
_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 0.74288 0.23874 0.49574 1.00000
  Na2 Na 0.25712 0.76126 0.50426 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.27431 0.85944 0.98050 1.00000
  H2 H 0.72569 0.14056 0.01950 1.00000
  H3 H 0.84146 0.70752 0.96218 1.00000
  H4 H 0.78378 0.82978 0.57473 1.00000
  H5 H 0.21622 0.17022 0.42527 1.00000
  H6 H 0.15854 0.29248 0.03782 1.00000
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