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CeMgSc

Alexandria ALEX

Alex-ID: agm005647907 · Space group: R-3m (#166)

Basic Information

Formula
CeMgSc
Alex-ID
agm005647907
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.73
ų
Cell a
3.2279
Å
Cell b
3.2266
Å
Cell c
16.5925
Å
α angle
90.00
°
β angle
84.37
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgSc
Ce
2.00 · 33.3%
Mg
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
0.0455
eV/atom
Corrected total energy
-27.4470
eV
Raw total energy
-27.4470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
10.8224
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_2397_spg160

Decomposition

MgSc Ce

Computed at

2023-06-19 10:59:25.307825

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: agm005647907).

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 agm005647907
data_agm005647907
_cell_length_a     3.22788
_cell_length_b     3.22658
_cell_length_c     16.59252
_cell_angle_alpha  89.99879
_cell_angle_beta   84.36980
_cell_angle_gamma  60.02069
_cell_volume       148.72713
_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
  Ce1 Ce 0.31648 0.63715 0.41398 1.00000
  Ce2 Ce 0.76767 0.91079 0.23699 1.00000
  Mg1 Mg 0.76316 0.41430 0.74526 1.00000
  Mg2 Mg 0.32273 0.13197 0.90592 1.00000
  Sc1 Sc 0.54819 0.51965 0.06839 1.00000
  Sc2 Sc 0.53626 0.02818 0.58267 1.00000
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