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NaLi2ErBi2

Alexandria ALEX

Alex-ID: agm048464716 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NaLi2ErBi2
Alex-ID
agm048464716
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
146.19
ų
Cell a
4.7469
Å
Cell b
4.7469
Å
Cell c
7.4915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2ErBi2
Na
1.00 · 16.7%
Li
2.00 · 33.3%
Er
1.00 · 16.7%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.5913
eV/atom
Corrected total energy
-21.0191
eV
Raw total energy
-21.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2297
eV
DOS at Fermi level
0.5840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Li3ErBi2 Na3Bi ErBi

Computed at

2025-01-21 03:07:06

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: agm048464716).

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 agm048464716
data_agm048464716
_cell_length_a     4.74694
_cell_length_b     4.74694
_cell_length_c     7.49152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.19332
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.33333 0.66667 0.17314 1.00000
  Li2 Li 0.66667 0.33333 0.82686 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33333 0.66667 0.73438 1.00000
  Bi2 Bi 0.66667 0.33333 0.26562 1.00000
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