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Li2Pm(InAg)2

Alexandria ALEX

Alex-ID: agm004550697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Pm(InAg)2
Alex-ID
agm004550697
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.43
ų
Cell a
4.8548
Å
Cell b
4.8670
Å
Cell c
7.7251
Å
α angle
108.33
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm(InAg)2
Li
2.00 · 28.6%
Pm
1.00 · 14.3%
In
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-22.1228
eV
Raw total energy
-22.1228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li2InAg PmInAg

Computed at

2022-06-22 05:17:21.193534

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: agm004550697).

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 agm004550697
data_agm004550697
_cell_length_a     4.85481
_cell_length_b     4.86698
_cell_length_c     7.72512
_cell_angle_alpha  108.32806
_cell_angle_beta   90.00000
_cell_angle_gamma  119.91729
_cell_volume       147.42895
_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 0.14968 0.29935 0.44843 1.00000
  Li2 Li 0.85032 0.70065 0.55157 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57290 0.14580 0.72140 1.00000
  In2 In 0.42710 0.85420 0.27860 1.00000
  Ag1 Ag 0.73169 0.46338 0.19455 1.00000
  Ag2 Ag 0.26831 0.53662 0.80545 1.00000
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