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Li2Er3Ir7

Alexandria ALEX

Alex-ID: agm024242463 · Space group: R-3m (#166)

Basic Information

Formula
Li2Er3Ir7
Alex-ID
agm024242463
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.18
ų
Cell a
8.8655
Å
Cell b
8.8655
Å
Cell c
8.8655
Å
α angle
35.05
°
β angle
35.05
°
γ angle
35.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er3Ir7
Li
2.00 · 16.7%
Er
3.00 · 25.0%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.5969
eV/atom
Corrected total energy
-86.7059
eV
Raw total energy
-86.7059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.1042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li2Ir ErIr2

Computed at

2025-05-16 20:18:49

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: agm024242463).

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 agm024242463
data_agm024242463
_cell_length_a     8.86555
_cell_length_b     8.86555
_cell_length_c     8.86555
_cell_angle_alpha  35.04705
_cell_angle_beta   35.04705
_cell_angle_gamma  35.04705
_cell_volume       205.18493
_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 0.33586 0.33586 0.33586 1.00000
  Li2 Li 0.66414 0.66414 0.66414 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14082 0.14082 0.14082 1.00000
  Er3 Er 0.85918 0.85918 0.85918 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07618 0.58620 0.58620 1.00000
  Ir3 Ir 0.58620 0.58620 0.07618 1.00000
  Ir4 Ir 0.58620 0.07618 0.58620 1.00000
  Ir5 Ir 0.92382 0.41380 0.41380 1.00000
  Ir6 Ir 0.41380 0.92382 0.41380 1.00000
  Ir7 Ir 0.41380 0.41380 0.92382 1.00000
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