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Li2Pr3(SO2)2

Alexandria ALEX

Alex-ID: agm004489445 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Pr3(SO2)2
Alex-ID
agm004489445
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.46
ų
Cell a
3.9549
Å
Cell b
3.9549
Å
Cell c
10.9419
Å
α angle
100.41
°
β angle
100.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pr3(SO2)2
Li
2.00 · 18.2%
Pr
3.00 · 27.3%
S
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
-2.7425
eV/atom
Corrected total energy
-76.4351
eV
Raw total energy
-72.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7294
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Pr2SO2 Li2S Li2SO4 Li2O

Computed at

2022-06-18 01:49:07.876137

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: agm004489445).

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 agm004489445
data_agm004489445
_cell_length_a     3.95489
_cell_length_b     3.95489
_cell_length_c     10.94185
_cell_angle_alpha  100.41186
_cell_angle_beta   100.41186
_cell_angle_gamma  90.00000
_cell_volume       165.45878
_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 0.41640 0.41640 0.83281 1.00000
  Li2 Li 0.58360 0.58360 0.16719 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.15457 0.15457 0.30914 1.00000
  Pr3 Pr 0.84543 0.84543 0.69086 1.00000
  S1 S 0.29739 0.29739 0.59478 1.00000
  S2 S 0.70261 0.70261 0.40522 1.00000
  O1 O 0.42457 0.92457 0.84915 1.00000
  O2 O 0.92457 0.42457 0.84915 1.00000
  O3 O 0.07543 0.57543 0.15085 1.00000
  O4 O 0.57543 0.07543 0.15085 1.00000
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