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Li6Pa4Ir7

Alexandria ALEX

Alex-ID: agm005713086 · Space group: Im-3m (#229)

Basic Information

Formula
Li6Pa4Ir7
Alex-ID
agm005713086
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
276.74
ų
Cell a
7.1104
Å
Cell b
7.1104
Å
Cell c
7.1104
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Pa4Ir7
Li
6.00 · 35.3%
Pa
4.00 · 23.5%
Ir
7.00 · 41.2%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-0.3630
eV/atom
Corrected total energy
-117.6765
eV
Raw total energy
-117.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1163
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A4B6C7_1_spg229

Decomposition

LiPaIr2 LiPaIr Li

Computed at

2023-06-30 00:02:58.696696

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: agm005713086).

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 agm005713086
data_agm005713086
_cell_length_a     7.11043
_cell_length_b     7.11043
_cell_length_c     7.11043
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       276.73556
_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 0.69261 1.00000 0.69261 1.00000
  Li2 Li 0.69261 0.69261 0.00000 1.00000
  Li3 Li 1.00000 0.30739 0.30739 1.00000
  Li4 Li 0.30739 0.00000 0.30739 1.00000
  Li5 Li 0.30739 0.30739 1.00000 1.00000
  Li6 Li 0.00000 0.69261 0.69261 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.75000 0.50000 0.25000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Ir3 Ir 0.50000 0.75000 0.25000 1.00000
  Ir4 Ir 0.75000 0.25000 0.50000 1.00000
  Ir5 Ir 0.25000 0.50000 0.75000 1.00000
  Ir6 Ir 0.50000 0.25000 0.75000 1.00000
  Ir7 Ir 0.00000 0.00000 0.00000 1.00000
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