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Mg5Sc5Ag2

Alexandria ALEX

Alex-ID: agm005656097 · Space group: R-3m (#166)

Basic Information

Formula
Mg5Sc5Ag2
Alex-ID
agm005656097
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.92
ų
Cell a
4.9921
Å
Cell b
4.9921
Å
Cell c
12.9423
Å
α angle
78.49
°
β angle
78.49
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Sc5Ag2
Mg
5.00 · 41.7%
Sc
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-45.8763
eV
Raw total energy
-45.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.9386
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

MgScAg MgSc

Computed at

2023-06-20 16:54:57.834025

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: agm005656097).

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 agm005656097
data_agm005656097
_cell_length_a     4.99213
_cell_length_b     4.99213
_cell_length_c     12.94232
_cell_angle_alpha  78.49468
_cell_angle_beta   78.49474
_cell_angle_gamma  60.03988
_cell_volume       271.92480
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.30734 0.30734 0.07799 1.00000
  Mg3 Mg 0.22693 0.22693 0.32188 1.00000
  Mg4 Mg 0.77307 0.77307 0.67812 1.00000
  Mg5 Mg 0.69266 0.69266 0.92201 1.00000
  Sc1 Sc 0.85788 0.85788 0.42873 1.00000
  Sc2 Sc 0.39767 0.39767 0.80512 1.00000
  Sc3 Sc 0.60233 0.60233 0.19488 1.00000
  Sc4 Sc 0.14212 0.14212 0.57127 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.07052 0.07052 0.78649 1.00000
  Ag2 Ag 0.92948 0.92948 0.21351 1.00000
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