Navigation

HEAS Data Platform · Materials Science Database

NaMn(VH3)2

Alexandria ALEX

Alex-ID: agm007226072 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaMn(VH3)2
Alex-ID
agm007226072
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.40
ų
Cell a
4.5845
Å
Cell b
4.5752
Å
Cell c
5.9694
Å
α angle
82.11
°
β angle
74.50
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn(VH3)2
Na
1.00 · 10.0%
Mn
1.00 · 10.0%
V
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.1588
eV/atom
Corrected total energy
-49.7526
eV
Raw total energy
-49.7526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
4.0304
Total magnetisation
4.4792
μB

Additional Information

Prototype ID

ABC2D6_2270_spg2

Decomposition

MnV Mn4H3 VH2 Na3MnH8

Computed at

2024-01-28 03:55:01.172239

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: agm007226072).

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 agm007226072
data_agm007226072
_cell_length_a     4.58449
_cell_length_b     4.57515
_cell_length_c     5.96937
_cell_angle_alpha  82.10665
_cell_angle_beta   74.50391
_cell_angle_gamma  59.91399
_cell_volume       104.39822
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  V1 V 0.16624 0.66759 0.50005 1.00000
  V2 V 0.83376 0.33241 0.49995 1.00000
  H1 H 0.90057 0.66232 0.31948 1.00000
  H2 H 0.56195 0.33976 0.31922 1.00000
  H3 H 0.77231 0.99901 0.68165 1.00000
  H4 H 0.22769 0.00099 0.31835 1.00000
  H5 H 0.43805 0.66024 0.68078 1.00000
  H6 H 0.09943 0.33768 0.68052 1.00000
Get direct link