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Ce(NdY3)2

Alexandria ALEX

Alex-ID: agm003496243 · Space group: C2/c (#15)

Basic Information

Formula
Ce(NdY3)2
Alex-ID
agm003496243
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
590.28
ų
Cell a
6.0781
Å
Cell b
10.1908
Å
Cell c
10.1908
Å
α angle
70.70
°
β angle
83.66
°
γ angle
83.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(NdY3)2
Ce
2.00 · 11.1%
Nd
4.00 · 22.2%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-106.2116
eV
Raw total energy
-106.2116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
38.0461
Total magnetisation
3.0458
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Nd2Y7 NdY2 Ce

Computed at

2022-03-12 09:16:12.061427

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: agm003496243).

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 agm003496243
data_agm003496243
_cell_length_a     6.07808
_cell_length_b     10.19078
_cell_length_c     10.19078
_cell_angle_alpha  70.70411
_cell_angle_beta   83.66369
_cell_angle_gamma  83.66369
_cell_volume       590.28279
_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 0.25000 0.12940 0.87060 1.00000
  Ce2 Ce 0.75000 0.87060 0.12940 1.00000
  Nd1 Nd 0.42316 0.55379 0.78287 1.00000
  Nd2 Nd 0.07684 0.21713 0.44621 1.00000
  Nd3 Nd 0.57684 0.44621 0.21713 1.00000
  Nd4 Nd 0.92316 0.78287 0.55379 1.00000
  Y1 Y 0.47474 0.68411 0.42521 1.00000
  Y2 Y 0.02526 0.57479 0.31589 1.00000
  Y3 Y 0.52526 0.31589 0.57479 1.00000
  Y4 Y 0.97474 0.42521 0.68411 1.00000
  Y5 Y 0.64017 0.08300 0.34922 1.00000
  Y6 Y 0.85983 0.65078 0.91700 1.00000
  Y7 Y 0.35983 0.91700 0.65078 1.00000
  Y8 Y 0.14017 0.34922 0.08300 1.00000
  Y9 Y 0.30529 0.77298 0.00885 1.00000
  Y10 Y 0.19471 0.99115 0.22702 1.00000
  Y11 Y 0.69471 0.22702 0.99115 1.00000
  Y12 Y 0.80529 0.00885 0.77298 1.00000
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