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Ce2Nd8Dy

Alexandria ALEX

Alex-ID: agm005993458 · Space group: Immm (#71)

Basic Information

Formula
Ce2Nd8Dy
Alex-ID
agm005993458
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.03
ų
Cell a
5.6466
Å
Cell b
8.3686
Å
Cell c
9.4952
Å
α angle
116.15
°
β angle
107.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd8Dy
Ce
2.00 · 18.2%
Nd
8.00 · 72.7%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-52.9058
eV
Raw total energy
-52.9058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.9277
Total magnetisation
1.6032
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Nd3Dy5 Ce Nd

Computed at

2023-09-25 11:06:47

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: agm005993458).

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 agm005993458
data_agm005993458
_cell_length_a     5.64661
_cell_length_b     8.36863
_cell_length_c     9.49517
_cell_angle_alpha  116.14726
_cell_angle_beta   107.29798
_cell_angle_gamma  89.99999
_cell_volume       380.03363
_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 0.20056 0.70052 0.40111 1.00000
  Ce2 Ce 0.79944 0.29948 0.59889 1.00000
  Nd1 Nd 0.63924 0.84507 0.27849 1.00000
  Nd2 Nd 0.36077 0.56663 0.72154 1.00000
  Nd3 Nd 0.15747 0.15748 0.31494 1.00000
  Nd4 Nd 0.99999 0.29645 0.99998 1.00000
  Nd5 Nd 0.84253 0.84252 0.68506 1.00000
  Nd6 Nd 0.63923 0.43337 0.27846 1.00000
  Nd7 Nd 0.36076 0.15493 0.72151 1.00000
  Nd8 Nd 0.00001 0.70355 0.00002 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
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