Navigation

HEAS Data Platform · Materials Science Database

CeNd6DyY2

Alexandria ALEX

Alex-ID: agm004987486 · Space group: C2/m (#12)

Basic Information

Formula
CeNd6DyY2
Alex-ID
agm004987486
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.28
ų
Cell a
8.8802
Å
Cell b
7.0904
Å
Cell c
6.6922
Å
α angle
121.99
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd6DyY2
Ce
1.00 · 10.0%
Nd
6.00 · 60.0%
Dy
1.00 · 10.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
0.2400
eV/atom
Corrected total energy
-49.6981
eV
Raw total energy
-49.6981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.4929
Total magnetisation
1.2454
μB

Additional Information

Prototype ID

ABC2D6_717_spg12

Decomposition

Nd3(DyY2)2 Ce Nd

Computed at

2023-01-15 20:24:35.260771

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: agm004987486).

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 agm004987486
data_agm004987486
_cell_length_a     8.88021
_cell_length_b     7.09039
_cell_length_c     6.69215
_cell_angle_alpha  121.98885
_cell_angle_beta   101.55294
_cell_angle_gamma  90.00000
_cell_volume       347.27576
_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 0.41808 0.62697 0.25394 1.00000
  Nd2 Nd 0.20331 0.06235 0.65862 1.00000
  Nd3 Nd 0.79669 0.40372 0.34138 1.00000
  Nd4 Nd 0.20331 0.59628 0.65862 1.00000
  Nd5 Nd 0.79669 0.93765 0.34138 1.00000
  Nd6 Nd 0.58192 0.37303 0.74606 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.16470 0.09323 0.18646 1.00000
  Y2 Y 0.83530 0.90677 0.81354 1.00000
Get direct link