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Na(MnH3)2

Alexandria ALEX

Alex-ID: agm007000962 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Na(MnH3)2
Alex-ID
agm007000962
Elements
3
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
157.24
ų
Cell a
4.8457
Å
Cell b
4.8457
Å
Cell c
7.7323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(MnH3)2
Na
2.00 · 11.1%
Mn
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4192
eV/atom
Formation energy
0.2638
eV/atom
Corrected total energy
-73.4442
eV
Raw total energy
-73.4442
eV

Electronic Structure

Indirect band gap
0.1902
eV
Direct band gap
0.2408
eV
DOS at Fermi level
1.5199
Total magnetisation
6.0696
μB

Additional Information

Prototype ID

AB2C6_226_spg147

Decomposition

MnH2 Na3MnH8

Computed at

2024-01-28 03:23:14.208158

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: agm007000962).

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 agm007000962
data_agm007000962
_cell_length_a     4.84574
_cell_length_b     4.84574
_cell_length_c     7.73229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.23876
_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 0.33333 0.66667 0.25000 1.00000
  Na2 Na 0.66667 0.33333 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.66667 0.33333 0.25000 1.00000
  Mn4 Mn 0.33333 0.66667 0.75000 1.00000
  H1 H 0.53590 0.46410 0.10222 1.00000
  H2 H 0.92820 0.46410 0.10222 1.00000
  H3 H 0.46410 0.92820 0.60222 1.00000
  H4 H 0.07180 0.53590 0.89778 1.00000
  H5 H 0.53590 0.46410 0.39778 1.00000
  H6 H 0.92820 0.46410 0.39778 1.00000
  H7 H 0.46410 0.92820 0.89778 1.00000
  H8 H 0.53590 0.07180 0.39778 1.00000
  H9 H 0.07180 0.53590 0.60222 1.00000
  H10 H 0.53590 0.07180 0.10222 1.00000
  H11 H 0.46410 0.53590 0.60222 1.00000
  H12 H 0.46410 0.53590 0.89778 1.00000
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