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Ba2Li2NdIn2

Alexandria ALEX

Alex-ID: agm024690247 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li2NdIn2
Alex-ID
agm024690247
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.43
ų
Cell a
12.0636
Å
Cell b
12.0636
Å
Cell c
12.0636
Å
α angle
24.16
°
β angle
24.16
°
γ angle
24.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2NdIn2
Ba
2.00 · 28.6%
Li
2.00 · 28.6%
Nd
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2634
eV/atom
Corrected total energy
-19.8287
eV
Raw total energy
-19.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3482
Total magnetisation
0.3790
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ba2In Li2NdIn

Computed at

2025-04-18 12:06:18

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: agm024690247).

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 agm024690247
data_agm024690247
_cell_length_a     12.06358
_cell_length_b     12.06358
_cell_length_c     12.06358
_cell_angle_alpha  24.15861
_cell_angle_beta   24.15861
_cell_angle_gamma  24.15861
_cell_volume       258.43416
_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 0.88897 0.88897 0.88897 1.00000
  Ba2 Ba 0.11103 0.11103 0.11103 1.00000
  Li1 Li 0.37547 0.37547 0.37547 1.00000
  Li2 Li 0.62453 0.62453 0.62453 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.28682 0.28682 0.28682 1.00000
  In2 In 0.71318 0.71318 0.71318 1.00000
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