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LiPr2SnSe5

Alexandria ALEX

Alex-ID: agm005155065 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPr2SnSe5
Alex-ID
agm005155065
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
460.78
ų
Cell a
4.1764
Å
Cell b
9.3802
Å
Cell c
12.0648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2SnSe5
Li
2.00 · 11.1%
Pr
4.00 · 22.2%
Sn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-1.3041
eV/atom
Corrected total energy
-89.3491
eV
Raw total energy
-89.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Pr8Se15 Pr2Se3 Li2Se SnSe

Computed at

2023-01-09 16:59:09.923120

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: agm005155065).

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 agm005155065
data_agm005155065
_cell_length_a     4.17640
_cell_length_b     9.38022
_cell_length_c     12.06481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.86281
_cell_volume       460.78472
_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 0.77283 0.54566 0.50702 1.00000
  Li2 Li 0.22717 0.45434 0.00702 1.00000
  Pr1 Pr 0.87874 0.75749 0.80241 1.00000
  Pr2 Pr 0.12807 0.25615 0.68117 1.00000
  Pr3 Pr 0.12126 0.24251 0.30241 1.00000
  Pr4 Pr 0.87193 0.74385 0.18117 1.00000
  Sn1 Sn 0.58691 0.17382 0.98022 1.00000
  Sn2 Sn 0.41309 0.82618 0.48022 1.00000
  Se1 Se 0.36292 0.72584 0.99408 1.00000
  Se2 Se 0.70439 0.40878 0.83141 1.00000
  Se3 Se 0.51230 0.02461 0.78403 1.00000
  Se4 Se 0.30268 0.60537 0.65389 1.00000
  Se5 Se 0.97109 0.94217 0.58973 1.00000
  Se6 Se 0.63708 0.27416 0.49408 1.00000
  Se7 Se 0.29561 0.59122 0.33141 1.00000
  Se8 Se 0.48770 0.97539 0.28403 1.00000
  Se9 Se 0.69732 0.39463 0.15389 1.00000
  Se10 Se 0.02891 0.05783 0.08973 1.00000
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