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Mg2ScAg3

Alexandria ALEX

Alex-ID: agm034746830 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2ScAg3
Alex-ID
agm034746830
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.15
ų
Cell a
7.5312
Å
Cell b
7.5312
Å
Cell c
6.7369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ScAg3
Mg
4.00 · 33.3%
Sc
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-39.1566
eV
Raw total energy
-39.1566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

MgScAg2 MgAg

Computed at

2025-04-15 06:43:03

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: agm034746830).

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 agm034746830
data_agm034746830
_cell_length_a     7.53122
_cell_length_b     7.53122
_cell_length_c     6.73687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96383
_cell_volume       230.15219
_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 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.83045 0.16955 0.00000 1.00000
  Mg4 Mg 0.16955 0.83045 0.00000 1.00000
  Sc1 Sc 0.83522 0.16478 0.50000 1.00000
  Sc2 Sc 0.16478 0.83522 0.50000 1.00000
  Ag1 Ag 0.33314 0.66686 0.25124 1.00000
  Ag2 Ag 0.00000 0.00000 0.75837 1.00000
  Ag3 Ag 0.66686 0.33314 0.74876 1.00000
  Ag4 Ag 0.33314 0.66686 0.74876 1.00000
  Ag5 Ag 0.66686 0.33314 0.25124 1.00000
  Ag6 Ag 0.00000 0.00000 0.24163 1.00000
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