Navigation

HEAS Data Platform · Materials Science Database

CeMg6Sc5

Alexandria ALEX

Alex-ID: agm006110196 · Space group: Immm (#71)

Basic Information

Formula
CeMg6Sc5
Alex-ID
agm006110196
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.36
ų
Cell a
5.1526
Å
Cell b
8.8998
Å
Cell c
8.8998
Å
α angle
120.17
°
β angle
106.82
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg6Sc5
Sc
5.00 · 41.7%
Mg
6.00 · 50.0%
Ce
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.0064
eV/atom
Corrected total energy
-47.2359
eV
Raw total energy
-47.2359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
17.8179
Total magnetisation
0.7387
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Mg3Sc MgSc Ce

Computed at

2023-08-31 21:57:00.832818

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: agm006110196).

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 agm006110196
data_agm006110196
_cell_length_a     5.15256
_cell_length_b     8.89981
_cell_length_c     8.89981
_cell_angle_alpha  120.16851
_cell_angle_beta   106.82139
_cell_angle_gamma  106.82140
_cell_volume       287.36250
_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 0.50000 0.16206 0.83794 1.00000
  Sc2 Sc 1.00000 0.33437 0.66563 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.00000 0.66563 0.33437 1.00000
  Sc5 Sc 0.50000 0.83794 0.16206 1.00000
  Mg1 Mg 0.25672 0.08522 0.42835 1.00000
  Mg2 Mg 0.74328 0.57165 0.91478 1.00000
  Mg3 Mg 0.76302 0.26306 0.26306 1.00000
  Mg4 Mg 0.23698 0.73694 0.73694 1.00000
  Mg5 Mg 0.25672 0.42835 0.08522 1.00000
  Mg6 Mg 0.74328 0.91478 0.57165 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Get direct link