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MgSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007996635 · Space group: C2/c (#15)

Basic Information

Formula
MgSc(H3Au)2
Alex-ID
agm007996635
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.05
ų
Cell a
6.4722
Å
Cell b
6.4722
Å
Cell c
5.7763
Å
α angle
72.49
°
β angle
72.49
°
γ angle
70.51
°

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
0.2144
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-71.5487
eV
Raw total energy
-71.5487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_66_spg15

Decomposition

MgH6 MgAu3 ScH3 H6Au

Computed at

2024-02-09 08:03:57

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: agm007996635).

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 agm007996635
data_agm007996635
_cell_length_a     6.47219
_cell_length_b     6.47219
_cell_length_c     5.77634
_cell_angle_alpha  72.48998
_cell_angle_beta   72.48998
_cell_angle_gamma  70.50825
_cell_volume       212.05219
_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 0.13043 0.86957 0.75000 1.00000
  Mg2 Mg 0.86957 0.13043 0.25000 1.00000
  Sc1 Sc 0.64609 0.35391 0.75000 1.00000
  Sc2 Sc 0.35391 0.64609 0.25000 1.00000
  H1 H 0.79809 0.04176 0.65330 1.00000
  H2 H 0.95824 0.20191 0.84670 1.00000
  H3 H 0.20191 0.95824 0.34670 1.00000
  H4 H 0.04176 0.79809 0.15330 1.00000
  H5 H 0.54595 0.67063 0.49079 1.00000
  H6 H 0.32937 0.45405 0.00921 1.00000
  H7 H 0.45405 0.32937 0.50921 1.00000
  H8 H 0.67063 0.54595 0.99079 1.00000
  H9 H 0.35828 0.82852 0.90798 1.00000
  H10 H 0.17148 0.64172 0.59202 1.00000
  H11 H 0.64172 0.17148 0.09202 1.00000
  H12 H 0.82852 0.35828 0.40798 1.00000
  Au1 Au 0.82764 0.68230 0.34165 1.00000
  Au2 Au 0.31770 0.17236 0.15835 1.00000
  Au3 Au 0.17236 0.31770 0.65835 1.00000
  Au4 Au 0.68230 0.82764 0.84165 1.00000
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