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MgCd(H4Ru)2

Alexandria ALEX

Alex-ID: agm007462295 · Space group: C2/m (#12)

Basic Information

Formula
MgCd(H4Ru)2
Alex-ID
agm007462295
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.77
ų
Cell a
5.4536
Å
Cell b
5.4536
Å
Cell c
8.9568
Å
α angle
50.27
°
β angle
50.27
°
γ angle
32.86
°

Composition

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

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-47.6627
eV
Raw total energy
-47.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
3.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

CdH6Ru CdH4 Mg2H6Ru Ru

Computed at

2024-03-05 22:29:27.710143

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: agm007462295).

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 agm007462295
data_agm007462295
_cell_length_a     5.45356
_cell_length_b     5.45356
_cell_length_c     8.95677
_cell_angle_alpha  50.26602
_cell_angle_beta   50.26602
_cell_angle_gamma  32.86481
_cell_volume       107.77483
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34143 0.34143 0.19171 1.00000
  H2 H 0.22325 0.22325 0.60052 1.00000
  H3 H 0.65857 0.65857 0.80829 1.00000
  H4 H 0.77675 0.77675 0.39948 1.00000
  H5 H 0.59128 0.20051 0.85466 1.00000
  H6 H 0.40872 0.79949 0.14534 1.00000
  H7 H 0.20051 0.59128 0.85466 1.00000
  H8 H 0.79949 0.40872 0.14534 1.00000
  Ru1 Ru 0.58913 0.58913 0.68426 1.00000
  Ru2 Ru 0.41087 0.41087 0.31574 1.00000
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