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Mg(ScCd3)2

Alexandria ALEX

Alex-ID: agm005604069 · Space group: P6/mmm (#191)

Basic Information

Formula
Mg(ScCd3)2
Alex-ID
agm005604069
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
198.65
ų
Cell a
3.1783
Å
Cell b
8.4952
Å
Cell c
8.4952
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ScCd3)2
Mg
1.00 · 11.1%
Sc
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-21.4036
eV
Raw total energy
-21.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3974
Total magnetisation
0.5768
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

MgCd3 MgScCd2 ScCd3

Computed at

2023-07-08 16:45:28.430358

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: agm005604069).

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 agm005604069
data_agm005604069
_cell_length_a     3.17835
_cell_length_b     8.49521
_cell_length_c     8.49522
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       198.64653
_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 1.00000 1.00000
  Sc1 Sc 0.00000 0.33333 0.66667 1.00000
  Sc2 Sc 1.00000 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.33321 0.33321 1.00000
  Cd2 Cd 0.50000 0.66679 0.66679 1.00000
  Cd3 Cd 0.50000 1.00000 0.66679 1.00000
  Cd4 Cd 0.50000 0.66679 1.00000 1.00000
  Cd5 Cd 0.50000 0.33321 1.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.33321 1.00000
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