Navigation

HEAS Data Platform · Materials Science Database

Ce2DyErN4

Alexandria ALEX

Alex-ID: agm011703076 · Space group: Imma (#74)

Basic Information

Formula
Ce2DyErN4
Alex-ID
agm011703076
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
244.42
ų
Cell a
7.0179
Å
Cell b
7.0179
Å
Cell c
7.0179
Å
α angle
120.01
°
β angle
119.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyErN4
Ce
4.00 · 25.0%
Dy
2.00 · 12.5%
Er
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.7963
eV/atom
Corrected total energy
-134.4298
eV
Raw total energy
-134.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.5294
Total magnetisation
0.9442
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

CeN CeDy5N6 ErN

Computed at

2024-05-04 15:00:53.332115

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: agm011703076).

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 agm011703076
data_agm011703076
_cell_length_a     7.01788
_cell_length_b     7.01788
_cell_length_c     7.01788
_cell_angle_alpha  120.01328
_cell_angle_beta   119.97435
_cell_angle_gamma  90.01072
_cell_volume       244.42353
_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 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74809 0.74902 0.50092 1.00000
  N2 N 0.74809 0.24717 0.99908 1.00000
  N3 N 0.25191 0.75283 0.00092 1.00000
  N4 N 0.25191 0.25098 0.49908 1.00000
  N5 N 0.25424 0.75055 0.50369 1.00000
  N6 N 0.74686 0.75055 0.99631 1.00000
  N7 N 0.25314 0.24945 0.00369 1.00000
  N8 N 0.74576 0.24945 0.49631 1.00000
Get direct link