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Ce(Y3Sc)2

Alexandria ALEX

Alex-ID: agm005771579 · Space group: P-1 (#2)

Basic Information

Formula
Ce(Y3Sc)2
Alex-ID
agm005771579
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
548.71
ų
Cell a
5.9365
Å
Cell b
13.9569
Å
Cell c
14.6860
Å
α angle
102.25
°
β angle
129.41
°
γ angle
118.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Y3Sc)2
Ce
2.00 · 11.1%
Y
12.00 · 66.7%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
0.0794
eV/atom
Corrected total energy
-113.3205
eV
Raw total energy
-113.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
35.5962
Total magnetisation
1.9361
μB

Additional Information

Prototype ID

AB2C6_3364_spg2

Decomposition

Ce Y Sc

Computed at

2023-07-10 12:33:49.682212

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: agm005771579).

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 agm005771579
data_agm005771579
_cell_length_a     5.93645
_cell_length_b     13.95685
_cell_length_c     14.68599
_cell_angle_alpha  102.24963
_cell_angle_beta   129.40683
_cell_angle_gamma  118.09434
_cell_volume       548.71241
_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 0.19603 0.02939 0.94922 1.00000
  Ce2 Ce 0.80397 0.97061 0.05078 1.00000
  Y1 Y 0.55554 0.63648 0.72001 1.00000
  Y2 Y 0.06723 0.30768 0.39790 1.00000
  Y3 Y 0.44446 0.36352 0.27999 1.00000
  Y4 Y 0.93277 0.69232 0.60210 1.00000
  Y5 Y 0.65436 0.78838 0.37570 1.00000
  Y6 Y 0.30490 0.48121 0.08317 1.00000
  Y7 Y 0.34564 0.21162 0.62430 1.00000
  Y8 Y 0.69510 0.51879 0.91683 1.00000
  Y9 Y 0.43677 0.92078 0.16430 1.00000
  Y10 Y 0.05121 0.86449 0.26968 1.00000
  Y11 Y 0.56323 0.07922 0.83570 1.00000
  Y12 Y 0.94879 0.13551 0.73032 1.00000
  Sc1 Sc 0.17850 0.59377 0.83086 1.00000
  Sc2 Sc 0.64100 0.24372 0.48667 1.00000
  Sc3 Sc 0.82150 0.40623 0.16914 1.00000
  Sc4 Sc 0.35900 0.75628 0.51333 1.00000
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