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Li2PmScSe4

Alexandria ALEX

Alex-ID: agm004822012 · Space group: P2/m (#10)

Basic Information

Formula
Li2PmScSe4
Alex-ID
agm004822012
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
181.91
ų
Cell a
4.0291
Å
Cell b
6.9796
Å
Cell c
6.8726
Å
α angle
109.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmScSe4
Li
2.00 · 25.0%
Pm
1.00 · 12.5%
Sc
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.6118
eV/atom
Corrected total energy
-41.7669
eV
Raw total energy
-41.7669
eV

Electronic Structure

Indirect band gap
1.2302
eV
Direct band gap
1.2302
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LiPmSe2 LiScSe2

Computed at

2022-07-16 21:20:08.175451

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: agm004822012).

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 agm004822012
data_agm004822012
_cell_length_a     4.02906
_cell_length_b     6.97963
_cell_length_c     6.87255
_cell_angle_alpha  109.73574
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.91292
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.23271 0.24605 1.00000
  Se2 Se 0.50000 0.76729 0.75395 1.00000
  Se3 Se 0.00000 0.23126 0.74520 1.00000
  Se4 Se 0.00000 0.76874 0.25480 1.00000
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