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Li2YReN4

Alexandria ALEX

Alex-ID: agm018923944 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Li2YReN4
Alex-ID
agm018923944
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
216.40
ų
Cell a
5.1570
Å
Cell b
5.8971
Å
Cell c
7.1156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2YReN4
Li
4.00 · 25.0%
Y
2.00 · 12.5%
Re
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9678
eV/atom
Corrected total energy
-124.5821
eV
Raw total energy
-124.5820
eV

Electronic Structure

Indirect band gap
2.5229
eV
Direct band gap
2.5229
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Li2YReN4

Computed at

2024-09-26 11:11:55.299020

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: agm018923944).

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 agm018923944
data_agm018923944
_cell_length_a     5.15704
_cell_length_b     5.89715
_cell_length_c     7.11556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.39730
_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 0.48644 0.33436 0.74886 1.00000
  Li2 Li 0.48644 0.33436 0.25114 1.00000
  Li3 Li 0.98644 0.66564 0.24886 1.00000
  Li4 Li 0.98644 0.66564 0.75114 1.00000
  Y1 Y 0.96849 0.17357 0.00000 1.00000
  Y2 Y 0.46849 0.82643 0.50000 1.00000
  Re1 Re 0.50183 0.81302 0.00000 1.00000
  Re2 Re 0.00183 0.18698 0.50000 1.00000
  N1 N 0.35495 0.19502 0.50000 1.00000
  N2 N 0.85495 0.80498 0.00000 1.00000
  N3 N 0.42493 0.12034 0.00000 1.00000
  N4 N 0.92493 0.87966 0.50000 1.00000
  N5 N 0.38844 0.67188 0.21391 1.00000
  N6 N 0.88844 0.32812 0.71391 1.00000
  N7 N 0.88844 0.32812 0.28609 1.00000
  N8 N 0.38844 0.67188 0.78609 1.00000
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