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LiPr2GeSe5

Alexandria ALEX

Alex-ID: agm005149293 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPr2GeSe5
Alex-ID
agm005149293
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
445.36
ų
Cell a
4.2478
Å
Cell b
9.1408
Å
Cell c
11.7927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2GeSe5
Li
2.00 · 11.1%
Pr
4.00 · 22.2%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.3029
eV/atom
Corrected total energy
-90.5567
eV
Raw total energy
-90.5567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Li2GeSe3 Pr2Se3 GeSe

Computed at

2023-01-09 12:29:00.428693

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: agm005149293).

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 agm005149293
data_agm005149293
_cell_length_a     4.24782
_cell_length_b     9.14081
_cell_length_c     11.79270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.43575
_cell_volume       445.36133
_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 0.78536 0.57072 0.52105 1.00000
  Li2 Li 0.21464 0.42928 0.02105 1.00000
  Pr1 Pr 0.86849 0.73697 0.80470 1.00000
  Pr2 Pr 0.12036 0.24072 0.68218 1.00000
  Pr3 Pr 0.13151 0.26303 0.30470 1.00000
  Pr4 Pr 0.87964 0.75928 0.18218 1.00000
  Ge1 Ge 0.56848 0.13697 0.96073 1.00000
  Ge2 Ge 0.43152 0.86303 0.46073 1.00000
  Se1 Se 0.35877 0.71755 0.99840 1.00000
  Se2 Se 0.68649 0.37298 0.84860 1.00000
  Se3 Se 0.50046 0.00093 0.77646 1.00000
  Se4 Se 0.29177 0.58354 0.66787 1.00000
  Se5 Se 0.95495 0.90990 0.56398 1.00000
  Se6 Se 0.64123 0.28245 0.49840 1.00000
  Se7 Se 0.31351 0.62702 0.34860 1.00000
  Se8 Se 0.49954 0.99907 0.27646 1.00000
  Se9 Se 0.70823 0.41646 0.16787 1.00000
  Se10 Se 0.04505 0.09010 0.06398 1.00000
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