Navigation

HEAS Data Platform · Materials Science Database

Mg2ScCdH8

Alexandria ALEX

Alex-ID: agm007443619 · Space group: P-1 (#2)

Basic Information

Formula
Mg2ScCdH8
Alex-ID
agm007443619
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.00
ų
Cell a
3.5630
Å
Cell b
6.1656
Å
Cell c
6.0704
Å
α angle
88.37
°
β angle
107.82
°
γ angle
108.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ScCdH8
Mg
2.00 · 16.7%
Sc
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2066
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-38.1325
eV
Raw total energy
-38.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1278_spg2

Decomposition

MgH6 ScH3 MgH2 Cd

Computed at

2024-08-14 08:50:13.570285

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: agm007443619).

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 agm007443619
data_agm007443619
_cell_length_a     3.56301
_cell_length_b     6.16559
_cell_length_c     6.07038
_cell_angle_alpha  88.36826
_cell_angle_beta   107.82031
_cell_angle_gamma  108.55710
_cell_volume       120.00412
_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 0.80221 0.41179 0.20801 1.00000
  Mg2 Mg 0.19779 0.58821 0.79199 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.45450 0.83325 0.06326 1.00000
  H2 H 0.96038 0.67546 0.40427 1.00000
  H3 H 0.21966 0.38053 0.07754 1.00000
  H4 H 0.54550 0.16675 0.93674 1.00000
  H5 H 0.78034 0.61947 0.92246 1.00000
  H6 H 0.03962 0.32454 0.59573 1.00000
  H7 H 0.62655 0.88329 0.67576 1.00000
  H8 H 0.37345 0.11671 0.32424 1.00000
Get direct link