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Mg2Sc(CdAg)2

Alexandria ALEX

Alex-ID: agm004548486 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2Sc(CdAg)2
Alex-ID
agm004548486
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.96
ų
Cell a
4.8284
Å
Cell b
4.8284
Å
Cell c
7.6099
Å
α angle
71.50
°
β angle
71.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc(CdAg)2
Mg
2.00 · 28.6%
Sc
1.00 · 14.3%
Cd
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-18.1280
eV
Raw total energy
-18.1280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

MgAg ScCd3 ScAg2 MgScCd2

Computed at

2022-06-23 12:11:30.618720

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: agm004548486).

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 agm004548486
data_agm004548486
_cell_length_a     4.82840
_cell_length_b     4.82840
_cell_length_c     7.60991
_cell_angle_alpha  71.50364
_cell_angle_beta   71.50364
_cell_angle_gamma  60.00000
_cell_volume       142.96429
_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 0.14057 0.14057 0.57830 1.00000
  Mg2 Mg 0.85943 0.85943 0.42170 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.58553 0.58553 0.24342 1.00000
  Cd2 Cd 0.41447 0.41447 0.75658 1.00000
  Ag1 Ag 0.72794 0.72794 0.81619 1.00000
  Ag2 Ag 0.27206 0.27206 0.18381 1.00000
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