Navigation

HEAS Data Platform · Materials Science Database

Sc8MnAl3Cd4

Alexandria ALEX

Alex-ID: agm045461237 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc8MnAl3Cd4
Alex-ID
agm045461237
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
323.64
ų
Cell a
6.7274
Å
Cell b
6.7274
Å
Cell c
7.1510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8MnAl3Cd4
Sc
8.00 · 50.0%
Mn
1.00 · 6.3%
Al
3.00 · 18.8%
Cd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-80.0156
eV
Raw total energy
-80.0156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1316
eV
DOS at Fermi level
5.2763
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Sc3Al2Cd Sc2Al ScMn2 ScCd

Computed at

2025-03-02 06:15:17

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: agm045461237).

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 agm045461237
data_agm045461237
_cell_length_a     6.72743
_cell_length_b     6.72743
_cell_length_c     7.15096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.64050
_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
  Sc1 Sc 0.25941 0.74059 0.27213 1.00000
  Sc2 Sc 0.25941 0.25941 0.27213 1.00000
  Sc3 Sc 0.25941 0.25941 0.72787 1.00000
  Sc4 Sc 0.74059 0.25941 0.27213 1.00000
  Sc5 Sc 0.25941 0.74059 0.72787 1.00000
  Sc6 Sc 0.74059 0.74059 0.27213 1.00000
  Sc7 Sc 0.74059 0.74059 0.72787 1.00000
  Sc8 Sc 0.74059 0.25941 0.72787 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
Get direct link