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Mg4(HRu)3

Alexandria ALEX

Alex-ID: agm006354944 · Space group: P1 (#1)

Basic Information

Formula
Mg4(HRu)3
Alex-ID
agm006354944
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.33
ų
Cell a
5.1997
Å
Cell b
5.4249
Å
Cell c
5.4362
Å
α angle
99.18
°
β angle
97.85
°
γ angle
118.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4(HRu)3
Mg
4.00 · 40.0%
H
3.00 · 30.0%
Ru
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-0.0674
eV/atom
Corrected total energy
-44.5992
eV
Raw total energy
-44.5992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_32_spg119

Decomposition

Mg2H4Ru Ru Mg3Ru2

Computed at

2024-02-24 09:44:31

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: agm006354944).

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 agm006354944
data_agm006354944
_cell_length_a     5.19965
_cell_length_b     5.42493
_cell_length_c     5.43619
_cell_angle_alpha  99.17628
_cell_angle_beta   97.85149
_cell_angle_gamma  118.24748
_cell_volume       129.32621
_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 0.98567 0.38997 0.86888 1.00000
  Mg2 Mg 0.46533 0.86319 0.36789 1.00000
  Mg3 Mg 0.45484 0.41662 0.60124 1.00000
  Mg4 Mg 0.98076 0.94356 0.12179 1.00000
  H1 H 0.86011 0.60005 0.34601 1.00000
  H2 H 0.95846 0.13602 0.49860 1.00000
  H3 H 0.69879 0.19193 0.14219 1.00000
  Ru1 Ru 0.52215 0.41082 0.10349 1.00000
  Ru2 Ru 0.45349 0.90391 0.87215 1.00000
  Ru3 Ru 0.00375 0.89283 0.62436 1.00000
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