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CeNd6YEr2

Alexandria ALEX

Alex-ID: agm004987482 · Space group: C2/m (#12)

Basic Information

Formula
CeNd6YEr2
Alex-ID
agm004987482
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.03
ų
Cell a
8.8681
Å
Cell b
7.0947
Å
Cell c
6.6500
Å
α angle
122.24
°
β angle
100.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd6YEr2
Ce
1.00 · 10.0%
Nd
6.00 · 60.0%
Y
1.00 · 10.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2438
eV/atom
Formation energy
0.2409
eV/atom
Corrected total energy
-47.7478
eV
Raw total energy
-47.7478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.2749
Total magnetisation
1.2393
μB

Additional Information

Prototype ID

ABC2D6_717_spg12

Decomposition

NdEr2 NdYEr Ce Nd

Computed at

2023-01-16 08:06:24.414436

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: agm004987482).

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 agm004987482
data_agm004987482
_cell_length_a     8.86812
_cell_length_b     7.09473
_cell_length_c     6.65003
_cell_angle_alpha  122.23788
_cell_angle_beta   100.84950
_cell_angle_gamma  90.00000
_cell_volume       345.02514
_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 0.50000 0.00000 1.00000
  Nd1 Nd 0.41881 0.62717 0.25434 1.00000
  Nd2 Nd 0.20187 0.06018 0.65582 1.00000
  Nd3 Nd 0.79813 0.40436 0.34418 1.00000
  Nd4 Nd 0.20187 0.59564 0.65582 1.00000
  Nd5 Nd 0.79813 0.93982 0.34418 1.00000
  Nd6 Nd 0.58119 0.37283 0.74566 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.16144 0.09141 0.18282 1.00000
  Er2 Er 0.83856 0.90859 0.81718 1.00000
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