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BaLi2ErIn4

Alexandria ALEX

Alex-ID: agm036334835 · Space group: R-3m (#166)

Basic Information

Formula
BaLi2ErIn4
Alex-ID
agm036334835
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.68
ų
Cell a
4.8278
Å
Cell b
4.8278
Å
Cell c
11.4262
Å
α angle
77.82
°
β angle
102.18
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2ErIn4
Ba
1.00 · 12.5%
Li
2.00 · 25.0%
Er
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.3638
eV/atom
Corrected total energy
-24.3021
eV
Raw total energy
-24.3021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Li13In5 LiEr4In5 Li2In BaIn2

Computed at

2025-07-01 04:30:30

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: agm036334835).

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 agm036334835
data_agm036334835
_cell_length_a     4.82780
_cell_length_b     4.82780
_cell_length_c     11.42624
_cell_angle_alpha  77.81648
_cell_angle_beta   102.18352
_cell_angle_gamma  120.00457
_cell_volume       223.67614
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.77330 0.22670 0.32055 1.00000
  Li2 Li 0.22670 0.77330 0.67945 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  In1 In 0.40437 0.59563 0.21378 1.00000
  In2 In 0.87978 0.12022 0.63934 1.00000
  In3 In 0.12022 0.87978 0.36066 1.00000
  In4 In 0.59563 0.40437 0.78622 1.00000
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