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Mg9Sc2Au

Alexandria ALEX

Alex-ID: agm101752004 · Space group: P3m1 (#156)

Basic Information

Formula
Mg9Sc2Au
Alex-ID
agm101752004
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
266.35
ų
Cell a
3.1796
Å
Cell b
9.8375
Å
Cell c
9.8376
Å
α angle
120.05
°
β angle
89.96
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg9Sc2Au
Mg
9.00 · 75.0%
Sc
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-31.4349
eV
Raw total energy
-31.4349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5045
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

MgScAu Mg7Sc Mg3Au

Computed at

2025-05-20 06:13:39

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: agm101752004).

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 agm101752004
data_agm101752004
_cell_length_a     3.17958
_cell_length_b     9.83752
_cell_length_c     9.83759
_cell_angle_alpha  120.05236
_cell_angle_beta   89.95562
_cell_angle_gamma  90.05137
_cell_volume       266.34503
_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 0.55731 0.85225 0.14780 1.00000
  Mg2 Mg 0.78197 0.50320 0.00614 1.00000
  Mg3 Mg 0.78027 0.50304 0.49697 1.00000
  Mg4 Mg 0.56093 0.29509 0.14744 1.00000
  Mg5 Mg 0.07713 0.16747 0.83254 1.00000
  Mg6 Mg 0.07628 0.16757 0.33480 1.00000
  Mg7 Mg 0.07611 0.66522 0.83244 1.00000
  Mg8 Mg 0.78208 0.99384 0.49682 1.00000
  Mg9 Mg 0.56046 0.85254 0.70489 1.00000
  Sc1 Sc 0.22146 0.66643 0.33349 1.00000
  Sc2 Sc 0.44412 0.33332 0.66668 1.00000
  Au1 Au 0.08189 0.00003 1.00000 1.00000
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