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Na2LiInBi2

Alexandria ALEX

Alex-ID: agm045016430 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Na2LiInBi2
Alex-ID
agm045016430
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
352.96
ų
Cell a
6.4159
Å
Cell b
7.0016
Å
Cell c
9.1824
Å
α angle
112.39
°
β angle
110.51
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiInBi2
Na
4.00 · 33.3%
Li
2.00 · 16.7%
In
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-34.1102
eV
Raw total energy
-34.1102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
1.6273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Na2LiInBi2

Computed at

2024-12-31 10:38:54

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: agm045016430).

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 agm045016430
data_agm045016430
_cell_length_a     6.41591
_cell_length_b     7.00163
_cell_length_c     9.18241
_cell_angle_alpha  112.39468
_cell_angle_beta   110.51262
_cell_angle_gamma  89.97115
_cell_volume       352.96175
_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
  Na1 Na 0.08552 0.82801 0.65511 1.00000
  Na2 Na 0.91448 0.17199 0.34489 1.00000
  Na3 Na 0.43141 0.67185 0.34473 1.00000
  Na4 Na 0.56859 0.32815 0.65527 1.00000
  Li1 Li 0.99988 0.24996 0.99988 1.00000
  Li2 Li 0.00012 0.75004 0.00012 1.00000
  In1 In 0.49972 0.24998 0.00006 1.00000
  In2 In 0.50028 0.75002 0.99994 1.00000
  Bi1 Bi 0.64013 0.88241 0.76421 1.00000
  Bi2 Bi 0.12373 0.38259 0.76433 1.00000
  Bi3 Bi 0.87627 0.61741 0.23567 1.00000
  Bi4 Bi 0.35987 0.11759 0.23579 1.00000
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