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Li3ThAg3

Alexandria ALEX

Alex-ID: agm005403822 · Space group: Pm-3n (#223)

Basic Information

Formula
Li3ThAg3
Alex-ID
agm005403822
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
297.83
ų
Cell a
6.6782
Å
Cell b
6.6782
Å
Cell c
6.6782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ThAg3
Ag
6.00 · 42.9%
Th
2.00 · 14.3%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4960
eV/atom
Formation energy
0.3063
eV/atom
Corrected total energy
-39.1473
eV
Raw total energy
-39.1473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5435
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Th LiAg

Computed at

2022-10-04 15:20:11

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: agm005403822).

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 agm005403822
data_agm005403822
_cell_length_a     6.67816
_cell_length_b     6.67816
_cell_length_c     6.67816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.83160
_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
  Ag1 Ag 0.25000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.25000 1.00000
  Ag3 Ag 0.50000 0.75000 0.00000 1.00000
  Ag4 Ag 0.75000 0.00000 0.50000 1.00000
  Ag5 Ag 0.00000 0.50000 0.75000 1.00000
  Ag6 Ag 0.50000 0.25000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
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