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MgCr(H3Ru)2

Alexandria ALEX

Alex-ID: agm007705228 · Space group: C2/c (#15)

Basic Information

Formula
MgCr(H3Ru)2
Alex-ID
agm007705228
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.70
ų
Cell a
5.5969
Å
Cell b
5.5969
Å
Cell c
5.3932
Å
α angle
79.27
°
β angle
79.27
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr(H3Ru)2
Mg
2.00 · 10.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-99.2227
eV
Raw total energy
-99.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
8.1806
Total magnetisation
5.4375
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

CrH2Ru Mg2H6Ru Ru H8Ru3

Computed at

2024-02-08 06:48:35

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: agm007705228).

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 agm007705228
data_agm007705228
_cell_length_a     5.59686
_cell_length_b     5.59686
_cell_length_c     5.39315
_cell_angle_alpha  79.26809
_cell_angle_beta   79.26809
_cell_angle_gamma  97.45131
_cell_volume       160.70028
_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 0.17620 0.82380 0.75000 1.00000
  Mg2 Mg 0.82380 0.17620 0.25000 1.00000
  Cr1 Cr 0.60193 0.39807 0.75000 1.00000
  Cr2 Cr 0.39807 0.60193 0.25000 1.00000
  H1 H 0.53355 0.09909 0.64103 1.00000
  H2 H 0.90091 0.46645 0.85897 1.00000
  H3 H 0.46645 0.90091 0.35897 1.00000
  H4 H 0.09909 0.53355 0.14103 1.00000
  H5 H 0.76035 0.84325 0.54406 1.00000
  H6 H 0.15675 0.23965 0.95594 1.00000
  H7 H 0.23965 0.15675 0.45594 1.00000
  H8 H 0.84325 0.76035 0.04406 1.00000
  H9 H 0.47759 0.65928 0.88655 1.00000
  H10 H 0.34072 0.52241 0.61345 1.00000
  H11 H 0.52241 0.34072 0.11345 1.00000
  H12 H 0.65928 0.47759 0.38655 1.00000
  Ru1 Ru 0.93290 0.67909 0.33363 1.00000
  Ru2 Ru 0.32091 0.06710 0.16637 1.00000
  Ru3 Ru 0.06710 0.32091 0.66637 1.00000
  Ru4 Ru 0.67909 0.93290 0.83363 1.00000
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