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MgSc6Cd

Alexandria ALEX

Alex-ID: agm005759864 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgSc6Cd
Alex-ID
agm005759864
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.07
ų
Cell a
4.5352
Å
Cell b
4.5352
Å
Cell c
9.1436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc6Cd
Mg
1.00 · 12.5%
Sc
6.00 · 75.0%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.0389
eV/atom
Corrected total energy
-40.8188
eV
Raw total energy
-40.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4768
Total magnetisation
1.5385
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

MgSc2 MgSc3Cd2 Sc

Computed at

2023-07-24 23:20:17.651878

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: agm005759864).

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 agm005759864
data_agm005759864
_cell_length_a     4.53523
_cell_length_b     4.53523
_cell_length_c     9.14360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.06825
_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 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.24575 1.00000
  Sc4 Sc 0.50000 0.00000 0.75425 1.00000
  Sc5 Sc 0.00000 0.50000 0.24575 1.00000
  Sc6 Sc 0.00000 0.50000 0.75425 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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