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CeNd5Y12

Alexandria ALEX

Alex-ID: agm068523985 · Space group: C2/m (#12)

Basic Information

Formula
CeNd5Y12
Alex-ID
agm068523985
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
596.35
ų
Cell a
6.2956
Å
Cell b
6.2956
Å
Cell c
17.5025
Å
α angle
86.59
°
β angle
93.41
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd5Y12
Ce
1.00 · 5.6%
Nd
5.00 · 27.8%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-107.2515
eV
Raw total energy
-107.2515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.5110
Total magnetisation
0.9574
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Nd2Y7 NdY2 Ce

Computed at

2025-01-29 18:30:49

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: agm068523985).

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 agm068523985
data_agm068523985
_cell_length_a     6.29563
_cell_length_b     6.29563
_cell_length_c     17.50252
_cell_angle_alpha  86.58509
_cell_angle_beta   93.41491
_cell_angle_gamma  59.97600
_cell_volume       596.34527
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16677 0.16677 0.00000 1.00000
  Nd3 Nd 0.83323 0.83323 0.00000 1.00000
  Nd4 Nd 0.66670 0.66670 0.50000 1.00000
  Nd5 Nd 0.33330 0.33330 0.50000 1.00000
  Y1 Y 0.11064 0.88936 0.83152 1.00000
  Y2 Y 0.88936 0.11064 0.16848 1.00000
  Y3 Y 0.38647 0.61353 0.66664 1.00000
  Y4 Y 0.61353 0.38647 0.33336 1.00000
  Y5 Y 0.05580 0.27486 0.66667 1.00000
  Y6 Y 0.27486 0.05580 0.33333 1.00000
  Y7 Y 0.72514 0.94420 0.66667 1.00000
  Y8 Y 0.94420 0.72514 0.33333 1.00000
  Y9 Y 0.22291 0.44379 0.16888 1.00000
  Y10 Y 0.55621 0.77709 0.16888 1.00000
  Y11 Y 0.44379 0.22291 0.83112 1.00000
  Y12 Y 0.77709 0.55621 0.83112 1.00000
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