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MgSc5Ag3

Alexandria ALEX

Alex-ID: agm003567494 · Space group: P6_3/mcm (#193)

Basic Information

Formula
MgSc5Ag3
Alex-ID
agm003567494
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
385.95
ų
Cell a
6.1653
Å
Cell b
8.5027
Å
Cell c
8.5018
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc5Ag3
Mg
2.00 · 11.1%
Sc
10.00 · 55.6%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.1394
eV/atom
Corrected total energy
-86.1218
eV
Raw total energy
-86.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.3587
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

MgScAg Sc2Ag

Computed at

2022-03-25 01:31:07.931183

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: agm003567494).

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 agm003567494
data_agm003567494
_cell_length_a     6.16525
_cell_length_b     8.50272
_cell_length_c     8.50183
_cell_angle_alpha  120.00347
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.95480
_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
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.66668 0.33336 1.00000
  Sc2 Sc 0.50000 0.33332 0.66664 1.00000
  Sc3 Sc 0.00000 0.33332 0.66664 1.00000
  Sc4 Sc 0.50000 0.66668 0.33336 1.00000
  Sc5 Sc 0.75000 0.66984 0.66986 1.00000
  Sc6 Sc 0.75000 0.99998 0.33014 1.00000
  Sc7 Sc 0.75000 0.33015 0.00000 1.00000
  Sc8 Sc 0.25000 0.33016 0.33014 1.00000
  Sc9 Sc 0.25000 0.00002 0.66986 1.00000
  Sc10 Sc 0.25000 0.66985 1.00000 1.00000
  Ag1 Ag 0.75000 0.34063 0.34069 1.00000
  Ag2 Ag 0.75000 0.99993 0.65931 1.00000
  Ag3 Ag 0.75000 0.65935 1.00000 1.00000
  Ag4 Ag 0.25000 0.65937 0.65931 1.00000
  Ag5 Ag 0.25000 0.00007 0.34069 1.00000
  Ag6 Ag 0.25000 0.34065 0.00000 1.00000
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