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Li2Pr3(SeS2)2

Alexandria ALEX

Alex-ID: agm004490243 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Pr3(SeS2)2
Alex-ID
agm004490243
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.86
ų
Cell a
4.5791
Å
Cell b
4.5791
Å
Cell c
12.1182
Å
α angle
100.89
°
β angle
100.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pr3(SeS2)2
Li
2.00 · 18.2%
Pr
3.00 · 27.3%
Se
2.00 · 18.2%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-1.8191
eV/atom
Corrected total energy
-61.6804
eV
Raw total energy
-59.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Pr10Se19 PrSe2S Li2S Pr2S3

Computed at

2022-06-18 01:50:48.293364

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: agm004490243).

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 agm004490243
data_agm004490243
_cell_length_a     4.57911
_cell_length_b     4.57911
_cell_length_c     12.11819
_cell_angle_alpha  100.89065
_cell_angle_beta   100.89065
_cell_angle_gamma  90.00000
_cell_volume       244.85833
_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 0.40048 0.40048 0.80095 1.00000
  Li2 Li 0.59952 0.59952 0.19905 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.16664 0.16664 0.33328 1.00000
  Pr3 Pr 0.83336 0.83336 0.66672 1.00000
  Se1 Se 0.29426 0.29426 0.58851 1.00000
  Se2 Se 0.70574 0.70574 0.41149 1.00000
  S1 S 0.42057 0.92057 0.84114 1.00000
  S2 S 0.92057 0.42057 0.84114 1.00000
  S3 S 0.07943 0.57943 0.15886 1.00000
  S4 S 0.57943 0.07943 0.15886 1.00000
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