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Li(Pm2Ir)2

Alexandria ALEX

Alex-ID: agm003459641 · Space group: Imma (#74)

Basic Information

Formula
Li(Pm2Ir)2
Alex-ID
agm003459641
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
426.40
ų
Cell a
8.3191
Å
Cell b
8.3195
Å
Cell c
8.3150
Å
α angle
120.22
°
β angle
110.98
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pm2Ir)2
Li
2.00 · 14.3%
Pm
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
-0.3057
eV/atom
Corrected total energy
-81.5566
eV
Raw total energy
-81.5565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5544
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

Pm5Ir2 Pm5Ir3 Li

Computed at

2022-02-28 20:33:09.222906

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: agm003459641).

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 agm003459641
data_agm003459641
_cell_length_a     8.31914
_cell_length_b     8.31946
_cell_length_c     8.31504
_cell_angle_alpha  120.22456
_cell_angle_beta   110.97708
_cell_angle_gamma  97.99420
_cell_volume       426.39576
_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 0.10711 0.60711 0.49999 1.00000
  Li2 Li 0.14289 0.14299 0.00011 1.00000
  Pm1 Pm 0.88140 0.16354 0.28309 1.00000
  Pm2 Pm 0.36971 0.58649 0.21804 1.00000
  Pm3 Pm 0.88046 0.59833 0.71693 1.00000
  Pm4 Pm 0.81655 0.12036 0.69741 1.00000
  Pm5 Pm 0.42295 0.11908 0.30253 1.00000
  Pm6 Pm 0.36843 0.15169 0.78200 1.00000
  Pm7 Pm 0.43345 0.63032 0.80327 1.00000
  Pm8 Pm 0.82705 0.63011 0.19666 1.00000
  Ir1 Ir 0.62464 0.37496 0.74962 1.00000
  Ir2 Ir 0.62536 0.87498 0.25032 1.00000
  Ir3 Ir 0.62500 0.37443 0.24943 1.00000
  Ir4 Ir 0.12500 0.37561 0.75061 1.00000
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