Mg9Sc11Cd4

Alexandria ALEX

Alex-ID: agm005725366 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Mg9Sc11Cd4

Alex-ID

agm005725366

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

553.40

Å³

Cell a

3.5574

Cell b

12.9820

Cell c

12.9820

α angle

112.62

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg9Sc11Cd4

9.00 · 37.5%

11.00 · 45.8%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0323

eV/atom

Formation energy

-0.1004

eV/atom

Corrected total energy

-90.1020

Raw total energy

-90.1020

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

27.6228

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C11_7_spg65

Decomposition

Mg2Sc3Cd Mg3Sc MgSc3Cd2

Computed at

2023-07-11 02:33:16.426699

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: agm005725366).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005725366
data_agm005725366
_cell_length_a     3.55739
_cell_length_b     12.98204
_cell_length_c     12.98204
_cell_angle_alpha  112.62497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.39946
_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 0.62708 0.14276 1.00000
  Mg2 Mg 0.50000 0.37292 0.85724 1.00000
  Mg3 Mg 0.50000 0.14276 0.62708 1.00000
  Mg4 Mg 0.50000 0.85724 0.37292 1.00000
  Mg5 Mg 0.50000 0.79301 0.95542 1.00000
  Mg6 Mg 0.50000 0.20699 0.04458 1.00000
  Mg7 Mg 0.50000 0.95542 0.79301 1.00000
  Mg8 Mg 0.50000 0.04458 0.20699 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.58845 0.93505 1.00000
  Sc2 Sc 0.00000 0.41155 0.06495 1.00000
  Sc3 Sc 0.00000 0.93505 0.58845 1.00000
  Sc4 Sc 0.00000 0.06495 0.41155 1.00000
  Sc5 Sc 0.00000 0.65019 0.34981 1.00000
  Sc6 Sc 0.00000 0.34981 0.65019 1.00000
  Sc7 Sc 0.00000 0.83344 0.16656 1.00000
  Sc8 Sc 0.00000 0.16656 0.83344 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.00000 0.74200 0.74200 1.00000
  Sc11 Sc 0.00000 0.25800 0.25800 1.00000
  Cd1 Cd 0.50000 0.55313 0.74016 1.00000
  Cd2 Cd 0.50000 0.44687 0.25984 1.00000
  Cd3 Cd 0.50000 0.74016 0.55313 1.00000
  Cd4 Cd 0.50000 0.25984 0.44687 1.00000

Get direct link