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Ce2ZrSc6

Alexandria ALEX

Alex-ID: agm005689008 · Space group: C2/c (#15)

Basic Information

Formula
Ce2ZrSc6
Alex-ID
agm005689008
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
459.54
ų
Cell a
5.8880
Å
Cell b
9.0636
Å
Cell c
9.0636
Å
α angle
73.45
°
β angle
83.89
°
γ angle
83.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZrSc6
Ce
4.00 · 22.2%
Zr
2.00 · 11.1%
Sc
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-113.8146
eV
Raw total energy
-113.8146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
37.9114
Total magnetisation
2.6486
μB

Additional Information

Prototype ID

AB2C6_1438_spg15

Decomposition

ZrSc2 Ce Sc

Computed at

2023-07-09 13:23:17.004996

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: agm005689008).

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 agm005689008
data_agm005689008
_cell_length_a     5.88796
_cell_length_b     9.06356
_cell_length_c     9.06355
_cell_angle_alpha  73.45038
_cell_angle_beta   83.88630
_cell_angle_gamma  83.88631
_cell_volume       459.53571
_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 0.10137 0.73173 0.65183 1.00000
  Ce2 Ce 0.39863 0.34817 0.26827 1.00000
  Ce3 Ce 0.89863 0.26827 0.34817 1.00000
  Ce4 Ce 0.60137 0.65183 0.73173 1.00000
  Zr1 Zr 0.25000 0.10886 0.89114 1.00000
  Zr2 Zr 0.75000 0.89114 0.10886 1.00000
  Sc1 Sc 0.49969 0.66780 0.37024 1.00000
  Sc2 Sc 0.00031 0.62976 0.33220 1.00000
  Sc3 Sc 0.50031 0.33220 0.62976 1.00000
  Sc4 Sc 0.99969 0.37024 0.66780 1.00000
  Sc5 Sc 0.72395 0.94439 0.42006 1.00000
  Sc6 Sc 0.77605 0.57994 0.05561 1.00000
  Sc7 Sc 0.27605 0.05561 0.57994 1.00000
  Sc8 Sc 0.22395 0.42006 0.94439 1.00000
  Sc9 Sc 0.26299 0.76581 0.99911 1.00000
  Sc10 Sc 0.23701 0.00089 0.23419 1.00000
  Sc11 Sc 0.73701 0.23419 0.00089 1.00000
  Sc12 Sc 0.76299 0.99911 0.76581 1.00000
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