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Li2ErReN4

Alexandria ALEX

Alex-ID: agm020270849 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Li2ErReN4
Alex-ID
agm020270849
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
214.14
ų
Cell a
5.1378
Å
Cell b
5.9230
Å
Cell c
7.0369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ErReN4
Li
4.00 · 25.0%
Er
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
-0.9825
eV/atom
Corrected total energy
-121.0120
eV
Raw total energy
-121.0120
eV

Electronic Structure

Indirect band gap
2.5911
eV
Direct band gap
2.5939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Li2ErReN4

Computed at

2024-09-14 00:01:33.639455

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: agm020270849).

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 agm020270849
data_agm020270849
_cell_length_a     5.13778
_cell_length_b     5.92303
_cell_length_c     7.03686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.14026
_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 0.48598 0.83541 0.74907 1.00000
  Li2 Li 0.48598 0.83541 0.25093 1.00000
  Li3 Li 0.98598 0.16459 0.24907 1.00000
  Li4 Li 0.98598 0.16459 0.75093 1.00000
  Er1 Er 0.97145 0.67007 0.00000 1.00000
  Er2 Er 0.47145 0.32993 0.50000 1.00000
  Re1 Re 0.50132 0.31497 0.00000 1.00000
  Re2 Re 0.00132 0.68503 0.50000 1.00000
  N1 N 0.35566 0.68975 0.50000 1.00000
  N2 N 0.85566 0.31025 0.00000 1.00000
  N3 N 0.41914 0.61986 0.00000 1.00000
  N4 N 0.91914 0.38014 0.50000 1.00000
  N5 N 0.39022 0.17313 0.21652 1.00000
  N6 N 0.89022 0.82687 0.71652 1.00000
  N7 N 0.89022 0.82687 0.28348 1.00000
  N8 N 0.39022 0.17313 0.78348 1.00000
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