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Li2DyReN4

Alexandria ALEX

Alex-ID: agm004774751 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Li2DyReN4
Alex-ID
agm004774751
Elements
4
Sites
16
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
221.71
ų
Cell a
6.6600
Å
Cell b
6.6598
Å
Cell c
6.7656
Å
α angle
120.53
°
β angle
120.53
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2DyReN4
Li
4.00 · 25.0%
Dy
2.00 · 12.5%
Re
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.9129
eV/atom
Corrected total energy
-119.9852
eV
Raw total energy
-119.9852
eV

Electronic Structure

Indirect band gap
1.4550
eV
Direct band gap
1.4550
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_643_spg46

Decomposition

Li2DyReN4

Computed at

2023-01-26 07:58:25.453696

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: agm004774751).

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 agm004774751
data_agm004774751
_cell_length_a     6.65996
_cell_length_b     6.65976
_cell_length_c     6.76562
_cell_angle_alpha  120.52859
_cell_angle_beta   120.52911
_cell_angle_gamma  70.97442
_cell_volume       221.71312
_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
  Li1 Li 0.59491 0.09490 0.09494 1.00000
  Li2 Li 0.59489 0.09490 0.59492 1.00000
  Li3 Li 0.16494 0.98488 0.57490 1.00000
  Li4 Li 0.48488 0.66493 0.07484 1.00000
  Dy1 Dy 0.98110 0.48108 0.98109 1.00000
  Dy2 Dy 0.98108 0.48110 0.48108 1.00000
  Re1 Re 0.52711 0.59501 0.56106 1.00000
  Re2 Re 0.09501 0.02712 0.06108 1.00000
  N1 N 0.12504 0.69749 0.91126 1.00000
  N2 N 0.71550 0.31356 0.51453 1.00000
  N3 N 0.19749 0.62505 0.41127 1.00000
  N4 N 0.81354 0.21551 0.01452 1.00000
  N5 N 0.63156 0.73072 0.90283 1.00000
  N6 N 0.63151 0.73070 0.45939 1.00000
  N7 N 0.23071 0.13155 0.40286 1.00000
  N8 N 0.23072 0.13153 0.95944 1.00000
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