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Ce(SmY3)2

Alexandria ALEX

Alex-ID: agm005643122 · Space group: P-1 (#2)

Basic Information

Formula
Ce(SmY3)2
Alex-ID
agm005643122
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.75
ų
Cell a
6.8286
Å
Cell b
13.4035
Å
Cell c
10.0275
Å
α angle
132.23
°
β angle
60.73
°
γ angle
112.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SmY3)2
Ce
2.00 · 11.1%
Sm
4.00 · 22.2%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-106.9323
eV
Raw total energy
-106.9323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
33.9246
Total magnetisation
0.8496
μB

Additional Information

Prototype ID

AB2C6_3450_spg2

Decomposition

Sm2Y7 SmY2 Ce

Computed at

2023-07-10 23:31:21.242417

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: agm005643122).

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 agm005643122
data_agm005643122
_cell_length_a     6.82859
_cell_length_b     13.40352
_cell_length_c     10.02747
_cell_angle_alpha  132.22941
_cell_angle_beta   60.73081
_cell_angle_gamma  112.49067
_cell_volume       590.75192
_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 0.15729 0.08195 0.96037 1.00000
  Ce2 Ce 0.84271 0.91805 0.03963 1.00000
  Sm1 Sm 0.54473 0.59831 0.70211 1.00000
  Sm2 Sm 0.15237 0.37559 0.82112 1.00000
  Sm3 Sm 0.45527 0.40169 0.29789 1.00000
  Sm4 Sm 0.84763 0.62441 0.17888 1.00000
  Y1 Y 0.35595 0.74936 0.59786 1.00000
  Y2 Y 0.02994 0.45294 0.26363 1.00000
  Y3 Y 0.64405 0.25064 0.40214 1.00000
  Y4 Y 0.97006 0.54706 0.73637 1.00000
  Y5 Y 0.73390 0.95660 0.47273 1.00000
  Y6 Y 0.41281 0.68362 0.15728 1.00000
  Y7 Y 0.26610 0.04340 0.52728 1.00000
  Y8 Y 0.58719 0.31638 0.84272 1.00000
  Y9 Y 0.26853 0.87272 0.07015 1.00000
  Y10 Y 0.08389 0.18746 0.40421 1.00000
  Y11 Y 0.73147 0.12728 0.92985 1.00000
  Y12 Y 0.91611 0.81254 0.59579 1.00000
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