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Li4Pr3Sn4

Alexandria ALEX

Alex-ID: agm003380596 · Space group: Immm (#71)

Basic Information

Formula
Li4Pr3Sn4
Alex-ID
agm003380596
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.49
ų
Cell a
3.7935
Å
Cell b
4.8465
Å
Cell c
15.1925
Å
α angle
80.78
°
β angle
82.83
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pr3Sn4
Li
4.00 · 36.4%
Pr
3.00 · 27.3%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.5616
eV/atom
Corrected total energy
-44.1964
eV
Raw total energy
-44.1963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2833
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Li4Pr3Sn4

Computed at

2022-02-09 04:23:07.568874

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: agm003380596).

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 agm003380596
data_agm003380596
_cell_length_a     3.79351
_cell_length_b     4.84645
_cell_length_c     15.19255
_cell_angle_alpha  80.78199
_cell_angle_beta   82.82601
_cell_angle_gamma  90.00872
_cell_volume       273.49257
_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 0.59362 0.09366 0.81348 1.00000
  Li2 Li 0.25795 0.25761 0.48513 1.00000
  Li3 Li 0.74209 0.74242 0.51485 1.00000
  Li4 Li 0.40641 0.90637 0.18651 1.00000
  Pr1 Pr 0.14209 0.64239 0.71618 1.00000
  Pr2 Pr 0.85793 0.35763 0.28383 1.00000
  Pr3 Pr 0.00001 0.00001 1.00000 1.00000
  Sn1 Sn 0.55075 0.54996 0.90025 1.00000
  Sn2 Sn 0.44924 0.45005 0.09978 1.00000
  Sn3 Sn 0.31404 0.81423 0.37058 1.00000
  Sn4 Sn 0.68601 0.18581 0.62939 1.00000
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