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Ba2LiReN4

Alexandria ALEX

Alex-ID: agm021685174 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba2LiReN4
Alex-ID
agm021685174
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
302.21
ų
Cell a
5.9732
Å
Cell b
6.4750
Å
Cell c
7.8139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiReN4
Ba
4.00 · 25.0%
Li
2.00 · 12.5%
Re
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.9257
eV/atom
Corrected total energy
-114.8466
eV
Raw total energy
-114.8466
eV

Electronic Structure

Indirect band gap
1.4875
eV
Direct band gap
1.5838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Ba2LiReN4

Computed at

2024-09-04 18:25:05.476214

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: agm021685174).

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 agm021685174
data_agm021685174
_cell_length_a     5.97320
_cell_length_b     6.47496
_cell_length_c     7.81388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.21167
_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
  Ba1 Ba 0.50000 0.74256 0.25002 1.00000
  Ba2 Ba 0.50000 0.74256 0.74998 1.00000
  Ba3 Ba 0.00000 0.25744 0.75002 1.00000
  Ba4 Ba 0.00000 0.25744 0.24998 1.00000
  Li1 Li 0.00000 0.67494 0.50000 1.00000
  Li2 Li 0.50000 0.32506 0.00000 1.00000
  Re1 Re 0.50000 0.30565 0.50000 1.00000
  Re2 Re 0.00000 0.69435 0.00000 1.00000
  N1 N 0.24569 0.52265 0.00000 1.00000
  N2 N 0.74569 0.47735 0.50000 1.00000
  N3 N 0.25431 0.47735 0.50000 1.00000
  N4 N 0.75431 0.52265 0.00000 1.00000
  N5 N 0.50000 0.15526 0.69953 1.00000
  N6 N 0.00000 0.84474 0.19953 1.00000
  N7 N 0.00000 0.84474 0.80047 1.00000
  N8 N 0.50000 0.15526 0.30047 1.00000
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