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Li8PmAg4

Alexandria ALEX

Alex-ID: agm003672087 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8PmAg4
Alex-ID
agm003672087
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.25
ų
Cell a
5.6536
Å
Cell b
7.1425
Å
Cell c
7.1425
Å
α angle
80.99
°
β angle
66.69
°
γ angle
66.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8PmAg4
Li
8.00 · 61.5%
Pm
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-33.1105
eV
Raw total energy
-33.1105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8242
Total magnetisation
0.0608
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li3Ag Li8Ag5 PmAg

Computed at

2022-04-20 22:00:47.752153

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: agm003672087).

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 agm003672087
data_agm003672087
_cell_length_a     5.65363
_cell_length_b     7.14252
_cell_length_c     7.14252
_cell_angle_alpha  80.98829
_cell_angle_beta   66.68580
_cell_angle_gamma  66.68580
_cell_volume       243.24545
_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 0.00000 0.34890 0.65110 1.00000
  Li2 Li 0.00000 0.65110 0.34890 1.00000
  Li3 Li 0.34890 0.65110 0.65110 1.00000
  Li4 Li 0.65110 0.34890 0.34890 1.00000
  Li5 Li 0.50000 0.77963 0.22037 1.00000
  Li6 Li 0.50000 0.22037 0.77963 1.00000
  Li7 Li 0.27963 0.22037 0.22037 1.00000
  Li8 Li 0.72037 0.77963 0.77963 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
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