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Li6PIr2

Alexandria ALEX

Alex-ID: agm005773639 · Space group: R-3m (#166)

Basic Information

Formula
Li6PIr2
Alex-ID
agm005773639
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.86
ų
Cell a
4.9488
Å
Cell b
4.9503
Å
Cell c
4.9503
Å
α angle
98.47
°
β angle
98.46
°
γ angle
98.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6PIr2
Li
6.00 · 66.7%
P
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.3794
eV/atom
Corrected total energy
-38.0297
eV
Raw total energy
-38.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Li2Ir Li3P LiIr

Computed at

2023-07-08 13:01:03.731447

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: agm005773639).

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 agm005773639
data_agm005773639
_cell_length_a     4.94876
_cell_length_b     4.95026
_cell_length_c     4.95026
_cell_angle_alpha  98.46695
_cell_angle_beta   98.46115
_cell_angle_gamma  98.46118
_cell_volume       116.86289
_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 0.17025 0.50011 0.82986 1.00000
  Li2 Li 0.82975 0.17014 0.49989 1.00000
  Li3 Li 0.82975 0.49989 0.17014 1.00000
  Li4 Li 0.50000 0.17015 0.82985 1.00000
  Li5 Li 0.17025 0.82986 0.50011 1.00000
  Li6 Li 0.50000 0.82985 0.17015 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.67642 0.67641 0.67641 1.00000
  Ir2 Ir 0.32358 0.32359 0.32359 1.00000
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