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Mg2Sc3Cd4

Alexandria ALEX

Alex-ID: agm005603003 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2Sc3Cd4
Alex-ID
agm005603003
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
195.88
ų
Cell a
4.9524
Å
Cell b
4.9518
Å
Cell c
9.2236
Å
α angle
90.02
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc3Cd4
Mg
2.00 · 22.2%
Sc
3.00 · 33.3%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.2009
eV/atom
Corrected total energy
-27.6862
eV
Raw total energy
-27.6862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

MgScCd MgScCd2 ScCd

Computed at

2023-06-30 20:24:20.757392

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: agm005603003).

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 agm005603003
data_agm005603003
_cell_length_a     4.95245
_cell_length_b     4.95180
_cell_length_c     9.22365
_cell_angle_alpha  90.02172
_cell_angle_beta   90.00273
_cell_angle_gamma  59.99253
_cell_volume       195.87727
_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 0.33337 0.33327 0.76863 1.00000
  Mg2 Mg 0.66663 0.66673 0.23137 1.00000
  Sc1 Sc 0.33333 0.33334 0.41944 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.66667 0.66666 0.58056 1.00000
  Cd1 Cd 0.66673 0.66654 0.90520 1.00000
  Cd2 Cd 0.00003 0.99995 0.33916 1.00000
  Cd3 Cd 0.99997 0.00005 0.66084 1.00000
  Cd4 Cd 0.33327 0.33346 0.09480 1.00000
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