Navigation

HEAS Data Platform · Materials Science Database

Mg4Sc5Cd2

Alexandria ALEX

Alex-ID: agm005672207 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mg4Sc5Cd2
Alex-ID
agm005672207
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
508.46
ų
Cell a
3.4184
Å
Cell b
8.0213
Å
Cell c
18.5432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Sc5Cd2
Mg
8.00 · 36.4%
Sc
10.00 · 45.5%
Cd
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-81.9379
eV
Raw total energy
-81.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1275
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Mg2Sc3Cd Mg3Sc MgSc3Cd2

Computed at

2023-06-22 04:08:17.012369

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: agm005672207).

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 agm005672207
data_agm005672207
_cell_length_a     3.41841
_cell_length_b     8.02131
_cell_length_c     18.54323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.45800
_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 0.50000 0.29248 0.56685 1.00000
  Mg2 Mg 0.50000 0.70752 0.43315 1.00000
  Mg3 Mg 0.50000 0.79248 0.93315 1.00000
  Mg4 Mg 0.50000 0.20752 0.06685 1.00000
  Mg5 Mg 0.50000 0.42063 0.85142 1.00000
  Mg6 Mg 0.50000 0.57937 0.14858 1.00000
  Mg7 Mg 0.50000 0.92063 0.64858 1.00000
  Mg8 Mg 0.50000 0.07937 0.35142 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.25654 0.20848 1.00000
  Sc4 Sc 0.00000 0.74346 0.79152 1.00000
  Sc5 Sc 0.00000 0.75654 0.29152 1.00000
  Sc6 Sc 0.00000 0.24346 0.70848 1.00000
  Sc7 Sc 0.00000 0.37301 0.43090 1.00000
  Sc8 Sc 0.00000 0.62699 0.56910 1.00000
  Sc9 Sc 0.00000 0.87301 0.06910 1.00000
  Sc10 Sc 0.00000 0.12699 0.93090 1.00000
  Cd1 Cd 0.50000 0.45595 0.30464 1.00000
  Cd2 Cd 0.50000 0.54405 0.69536 1.00000
  Cd3 Cd 0.50000 0.95595 0.19536 1.00000
  Cd4 Cd 0.50000 0.04405 0.80464 1.00000
Get direct link