Navigation

HEAS Data Platform · Materials Science Database

MgCr4H8Ru

Alexandria ALEX

Alex-ID: agm006971029 · Space group: R3m (#160)

Basic Information

Formula
MgCr4H8Ru
Alex-ID
agm006971029
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
116.73
ų
Cell a
5.6385
Å
Cell b
5.6385
Å
Cell c
5.6385
Å
α angle
56.58
°
β angle
56.58
°
γ angle
56.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr4H8Ru
Mg
1.00 · 7.1%
Cr
4.00 · 28.6%
H
8.00 · 57.1%
Ru
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-75.0794
eV
Raw total energy
-75.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
7.6656
Total magnetisation
-3.5182
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

CrH H2 CrH2Ru Mg2H6Ru

Computed at

2025-05-28 05:01:00

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: agm006971029).

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 agm006971029
data_agm006971029
_cell_length_a     5.63850
_cell_length_b     5.63850
_cell_length_c     5.63850
_cell_angle_alpha  56.57710
_cell_angle_beta   56.57710
_cell_angle_gamma  56.57710
_cell_volume       116.73352
_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 0.36157 0.36157 0.36157 1.00000
  Cr1 Cr 0.57525 0.57525 0.57525 1.00000
  Cr2 Cr 0.50392 0.00398 0.00398 1.00000
  Cr3 Cr 0.00398 0.00398 0.50392 1.00000
  Cr4 Cr 0.00398 0.50392 0.00398 1.00000
  H1 H 0.80419 0.23451 0.23451 1.00000
  H2 H 0.23451 0.23451 0.80419 1.00000
  H3 H 0.23451 0.80419 0.23451 1.00000
  H4 H 0.22839 0.22839 0.22839 1.00000
  H5 H 0.19569 0.77822 0.77822 1.00000
  H6 H 0.77822 0.77822 0.19569 1.00000
  H7 H 0.77822 0.19569 0.77822 1.00000
  H8 H 0.77020 0.77020 0.77020 1.00000
  Ru1 Ru 0.00716 0.00716 0.00716 1.00000
Get direct link