Navigation

HEAS Data Platform · Materials Science Database

MgSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007704697 · Space group: C2/c (#15)

Basic Information

Formula
MgSc(H3Au)2
Alex-ID
agm007704697
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
215.82
ų
Cell a
6.2151
Å
Cell b
6.2151
Å
Cell c
5.6408
Å
α angle
91.85
°
β angle
91.85
°
γ angle
82.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc(H3Au)2
Mg
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-0.2061
eV/atom
Corrected total energy
-71.9596
eV
Raw total energy
-71.9596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

MgH6 MgAu3 ScH3 H6Au

Computed at

2024-02-07 22:02:24

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: agm007704697).

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 agm007704697
data_agm007704697
_cell_length_a     6.21515
_cell_length_b     6.21515
_cell_length_c     5.64076
_cell_angle_alpha  91.84529
_cell_angle_beta   91.84529
_cell_angle_gamma  82.47310
_cell_volume       215.81569
_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 0.64420 0.35580 0.25000 1.00000
  Mg2 Mg 0.35580 0.64420 0.75000 1.00000
  Sc1 Sc 0.17235 0.82765 0.25000 1.00000
  Sc2 Sc 0.82765 0.17235 0.75000 1.00000
  H1 H 0.64221 0.15126 0.00986 1.00000
  H2 H 0.84874 0.35779 0.49014 1.00000
  H3 H 0.35779 0.84874 0.99014 1.00000
  H4 H 0.15126 0.64221 0.50986 1.00000
  H5 H 0.98183 0.87447 0.91276 1.00000
  H6 H 0.12553 0.01817 0.58724 1.00000
  H7 H 0.01817 0.12553 0.08724 1.00000
  H8 H 0.87447 0.98183 0.41276 1.00000
  H9 H 0.47554 0.66271 0.37642 1.00000
  H10 H 0.33729 0.52446 0.12358 1.00000
  H11 H 0.52446 0.33729 0.62358 1.00000
  H12 H 0.66271 0.47554 0.87642 1.00000
  Au1 Au 0.83180 0.66684 0.91360 1.00000
  Au2 Au 0.33316 0.16820 0.58640 1.00000
  Au3 Au 0.16820 0.33316 0.08640 1.00000
  Au4 Au 0.66684 0.83180 0.41360 1.00000
Get direct link