Navigation

HEAS Data Platform · Materials Science Database

CeNd(Dy2Er)2

Alexandria ALEX

Alex-ID: agm004866646 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeNd(Dy2Er)2
Alex-ID
agm004866646
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.07
ų
Cell a
5.0336
Å
Cell b
5.0200
Å
Cell c
11.2013
Å
α angle
63.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(Dy2Er)2
Ce
1.00 · 12.5%
Nd
1.00 · 12.5%
Dy
4.00 · 50.0%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-37.8495
eV
Raw total energy
-37.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.6689
Total magnetisation
1.0444
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd2Dy5Er2 Dy5Er4 Dy7Er2 Ce

Computed at

2023-01-21 21:39:03.104760

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: agm004866646).

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 agm004866646
data_agm004866646
_cell_length_a     5.03357
_cell_length_b     5.02002
_cell_length_c     11.20134
_cell_angle_alpha  63.39482
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99967
_cell_volume       253.07215
_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 0.49999 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.75318 0.74689 1.00000
  Dy2 Dy 1.00000 0.24682 0.25311 1.00000
  Dy3 Dy 0.50000 0.74610 0.25364 1.00000
  Dy4 Dy 0.50000 0.25390 0.74636 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
Get direct link