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MgNb(H4Ru)2

Alexandria ALEX

Alex-ID: agm007621869 · Space group: P1 (#1)

Basic Information

Formula
MgNb(H4Ru)2
Alex-ID
agm007621869
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.71
ų
Cell a
4.4568
Å
Cell b
4.6154
Å
Cell c
5.5332
Å
α angle
87.31
°
β angle
90.96
°
γ angle
118.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNb(H4Ru)2
Mg
1.00 · 8.3%
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.1442
eV/atom
Corrected total energy
-57.8638
eV
Raw total energy
-57.8638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1106_spg1

Decomposition

NbH2 NbH4Ru3 Mg2H6Ru H2

Computed at

2024-02-09 07:21:59

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: agm007621869).

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 agm007621869
data_agm007621869
_cell_length_a     4.45685
_cell_length_b     4.61541
_cell_length_c     5.53316
_cell_angle_alpha  87.30922
_cell_angle_beta   90.96438
_cell_angle_gamma  118.71848
_cell_volume       99.70527
_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
  Mg1 Mg 0.97242 0.98491 0.97387 1.00000
  Nb1 Nb 0.32030 0.64384 0.36520 1.00000
  H1 H 0.15923 0.31962 0.66671 1.00000
  H2 H 0.83805 0.43943 0.90153 1.00000
  H3 H 0.83713 0.69923 0.35546 1.00000
  H4 H 0.14931 0.80956 0.65955 1.00000
  H5 H 0.85992 0.18469 0.38395 1.00000
  H6 H 0.63381 0.79729 0.67654 1.00000
  H7 H 0.33259 0.18871 0.39891 1.00000
  H8 H 0.44631 0.96229 0.05664 1.00000
  Ru1 Ru 0.28837 0.62368 0.86329 1.00000
  Ru2 Ru 0.66255 0.34675 0.19836 1.00000
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