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HEAS Data Platform · Materials Science Database

Mg4ScAg

Alexandria ALEX

Alex-ID: agm003753192 · Space group: C2/m (#12)

Basic Information

Formula
Mg4ScAg
Alex-ID
agm003753192
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.22
ų
Cell a
8.4817
Å
Cell b
5.2206
Å
Cell c
7.2864
Å
α angle
125.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4ScAg
Mg
8.00 · 66.7%
Sc
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-31.7209
eV
Raw total energy
-31.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.5246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1130_spg12

Decomposition

MgScAg Mg2Ag Mg3Sc

Computed at

2022-04-18 16:11:57.514209

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: agm003753192).

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 agm003753192
data_agm003753192
_cell_length_a     8.48168
_cell_length_b     5.22058
_cell_length_c     7.28643
_cell_angle_alpha  125.93924
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.22043
_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 0.17222 0.81165 0.24150 1.00000
  Mg2 Mg 0.32778 0.31165 0.24150 1.00000
  Mg3 Mg 0.82784 0.81106 0.24114 1.00000
  Mg4 Mg 0.32784 0.68894 0.75886 1.00000
  Mg5 Mg 0.67216 0.31106 0.24114 1.00000
  Mg6 Mg 0.17216 0.18894 0.75886 1.00000
  Mg7 Mg 0.67222 0.68835 0.75850 1.00000
  Mg8 Mg 0.82778 0.18835 0.75850 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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