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Mg2Sc5CdAg2

Alexandria ALEX

Alex-ID: agm005136202 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg2Sc5CdAg2
Alex-ID
agm005136202
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
467.91
ų
Cell a
3.5279
Å
Cell b
11.5166
Å
Cell c
11.5166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc5CdAg2
Mg
4.00 · 20.0%
Sc
10.00 · 50.0%
Cd
2.00 · 10.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.0719
eV/atom
Corrected total energy
-84.3831
eV
Raw total energy
-84.3831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9729
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

MgSc3Cd2 Sc2Ag Mg2Sc3Cd MgScAg

Computed at

2022-07-14 23:01:14.237553

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: agm005136202).

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 agm005136202
data_agm005136202
_cell_length_a     3.52785
_cell_length_b     11.51664
_cell_length_c     11.51664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.90977
_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 0.67910 0.17910 1.00000
  Mg2 Mg 0.00000 0.32090 0.82090 1.00000
  Mg3 Mg 0.00000 0.17910 0.32090 1.00000
  Mg4 Mg 0.00000 0.82090 0.67910 1.00000
  Sc1 Sc 0.50000 0.19954 0.05383 1.00000
  Sc2 Sc 0.50000 0.80046 0.94617 1.00000
  Sc3 Sc 0.50000 0.05383 0.80046 1.00000
  Sc4 Sc 0.50000 0.69954 0.44617 1.00000
  Sc5 Sc 0.50000 0.94617 0.19954 1.00000
  Sc6 Sc 0.50000 0.30046 0.55383 1.00000
  Sc7 Sc 0.50000 0.55383 0.69954 1.00000
  Sc8 Sc 0.50000 0.44617 0.30046 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.13057 0.63057 1.00000
  Ag2 Ag 0.00000 0.86943 0.36943 1.00000
  Ag3 Ag 0.00000 0.63057 0.86943 1.00000
  Ag4 Ag 0.00000 0.36943 0.13057 1.00000
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