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Li2Er2Bi2H

Alexandria ALEX

Alex-ID: agm006403262 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Er2Bi2H
Alex-ID
agm006403262
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.43
ų
Cell a
4.3775
Å
Cell b
4.3775
Å
Cell c
8.3434
Å
α angle
74.77
°
β angle
105.23
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er2Bi2H
Li
2.00 · 28.6%
Er
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.6658
eV/atom
Corrected total energy
-28.6159
eV
Raw total energy
-28.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Li3ErBi2 Er5Bi3 ErH2 ErBi

Computed at

2025-06-12 04:48:43

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: agm006403262).

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 agm006403262
data_agm006403262
_cell_length_a     4.37754
_cell_length_b     4.37754
_cell_length_c     8.34343
_cell_angle_alpha  74.76625
_cell_angle_beta   105.23375
_cell_angle_gamma  89.98702
_cell_volume       148.43249
_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
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.16353 0.83647 0.32771 1.00000
  Er2 Er 0.83647 0.16353 0.67229 1.00000
  Bi1 Bi 0.36801 0.63199 0.73455 1.00000
  Bi2 Bi 0.63199 0.36801 0.26545 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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