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Na3Mn2H7

Alexandria ALEX

Alex-ID: agm006366236 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3Mn2H7
Alex-ID
agm006366236
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.94
ų
Cell a
9.7729
Å
Cell b
9.7729
Å
Cell c
9.7729
Å
α angle
158.99
°
β angle
158.99
°
γ angle
29.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mn2H7
Na
3.00 · 25.0%
Mn
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.1298
eV/atom
Corrected total energy
-46.5315
eV
Raw total energy
-46.5315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.2678
Total magnetisation
6.7162
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Na3MnH8 Mn2H NaH

Computed at

2024-02-24 18:45:04

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: agm006366236).

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 agm006366236
data_agm006366236
_cell_length_a     9.77286
_cell_length_b     9.77286
_cell_length_c     9.77286
_cell_angle_alpha  158.98714
_cell_angle_beta   158.98714
_cell_angle_gamma  29.88814
_cell_volume       119.94296
_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 0.31376 0.31376 0.00000 1.00000
  Na2 Na 0.68624 0.68624 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.09472 0.09472 0.00000 1.00000
  Mn2 Mn 0.90528 0.90528 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.40663 0.90663 0.50000 1.00000
  H3 H 0.90663 0.40663 0.50000 1.00000
  H4 H 0.59337 0.09337 0.50000 1.00000
  H5 H 0.09337 0.59337 0.50000 1.00000
  H6 H 0.18958 0.18958 0.00000 1.00000
  H7 H 0.81042 0.81042 0.00000 1.00000
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