Navigation

HEAS Data Platform · Materials Science Database

LiPm2Ga2Ir

Alexandria ALEX

Alex-ID: agm004755686 · Space group: Ibam (#72)

Basic Information

Formula
LiPm2Ga2Ir
Alex-ID
agm004755686
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
259.30
ų
Cell a
6.1632
Å
Cell b
6.1773
Å
Cell c
8.0885
Å
α angle
112.45
°
β angle
112.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2Ga2Ir
Li
2.00 · 16.7%
Pm
4.00 · 33.3%
Ga
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.5407
eV/atom
Corrected total energy
-59.1578
eV
Raw total energy
-59.1578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.3331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_274_spg72

Decomposition

Li2Ga Pm3(GaIr)2 PmGa

Computed at

2022-07-11 08:14:27.046330

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: agm004755686).

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 agm004755686
data_agm004755686
_cell_length_a     6.16318
_cell_length_b     6.17733
_cell_length_c     8.08853
_cell_angle_alpha  112.44876
_cell_angle_beta   112.39455
_cell_angle_gamma  90.00000
_cell_volume       259.30445
_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 0.50000 0.75000 0.00000 1.00000
  Li2 Li 0.50000 0.25000 0.00000 1.00000
  Pm1 Pm 0.39752 0.15955 0.31911 1.00000
  Pm2 Pm 0.60248 0.84045 0.68089 1.00000
  Pm3 Pm 0.07841 0.34045 0.68089 1.00000
  Pm4 Pm 0.92159 0.65955 0.31911 1.00000
  Ga1 Ga 0.84903 0.10181 0.20362 1.00000
  Ga2 Ga 0.35459 0.60181 0.20362 1.00000
  Ga3 Ga 0.64541 0.39819 0.79638 1.00000
  Ga4 Ga 0.15097 0.89819 0.79638 1.00000
  Ir1 Ir 0.00000 0.75000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25000 0.00000 1.00000
Get direct link