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MgH6RuPt

Alexandria ALEX

Alex-ID: agm007663337 · Space group: P1 (#1)

Basic Information

Formula
MgH6RuPt
Alex-ID
agm007663337
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.35
ų
Cell a
4.6824
Å
Cell b
4.7231
Å
Cell c
5.0349
Å
α angle
62.58
°
β angle
62.53
°
γ angle
61.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6RuPt
Mg
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-37.0954
eV
Raw total energy
-37.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1567
eV
DOS at Fermi level
3.9439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_188_spg1

Decomposition

MgH6Pt Ru

Computed at

2024-02-08 00:15:01

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: agm007663337).

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 agm007663337
data_agm007663337
_cell_length_a     4.68244
_cell_length_b     4.72309
_cell_length_c     5.03489
_cell_angle_alpha  62.58290
_cell_angle_beta   62.53310
_cell_angle_gamma  61.09919
_cell_volume       82.34964
_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 0.08686 0.64999 0.17963 1.00000
  H1 H 0.48299 0.81981 0.75986 1.00000
  H2 H 0.56734 0.67357 0.20486 1.00000
  H3 H 0.10848 0.11560 0.20056 1.00000
  H4 H 0.54765 0.13707 0.21310 1.00000
  H5 H 0.92286 0.02142 0.76497 1.00000
  H6 H 0.30101 0.47356 0.74230 1.00000
  Ru1 Ru 0.30386 0.86705 0.51858 1.00000
  Pt1 Pt 0.67913 0.24189 0.41623 1.00000
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