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NaMo(H4Ru)2

Alexandria ALEX

Alex-ID: agm007585519 · Space group: C2/m (#12)

Basic Information

Formula
NaMo(H4Ru)2
Alex-ID
agm007585519
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.84
ų
Cell a
2.8062
Å
Cell b
5.6176
Å
Cell c
7.3962
Å
α angle
70.73
°
β angle
101.02
°
γ angle
104.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMo(H4Ru)2
Na
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-56.2931
eV
Raw total energy
-56.2931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.3165
Total magnetisation
0.9939
μB

Additional Information

Prototype ID

ABC2D8_465_spg2

Decomposition

Na2H7Ru MoH2Ru H2 H8Ru3

Computed at

2024-02-10 18:13:28

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: agm007585519).

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 agm007585519
data_agm007585519
_cell_length_a     2.80618
_cell_length_b     5.61760
_cell_length_c     7.39618
_cell_angle_alpha  70.73145
_cell_angle_beta   101.01724
_cell_angle_gamma  104.40651
_cell_volume       105.84096
_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
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.01158 0.33014 0.69089 1.00000
  H2 H 0.33714 0.62056 0.05383 1.00000
  H3 H 0.98842 0.66986 0.30911 1.00000
  H4 H 0.66286 0.37944 0.94617 1.00000
  H5 H 0.85166 0.26009 0.43930 1.00000
  H6 H 0.14834 0.73991 0.56070 1.00000
  H7 H 0.22012 0.20581 0.23393 1.00000
  H8 H 0.77988 0.79419 0.76607 1.00000
  Ru1 Ru 0.80329 0.41582 0.19191 1.00000
  Ru2 Ru 0.19671 0.58418 0.80809 1.00000
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