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LiEuPSe4

Alexandria ALEX

Alex-ID: agm005256847 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
LiEuPSe4
Alex-ID
agm005256847
Elements
4
Sites
14
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
367.92
ų
Cell a
6.2511
Å
Cell b
6.2511
Å
Cell c
9.7848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEuPSe4
Li
2.00 · 14.3%
Eu
2.00 · 14.3%
P
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.8905
eV/atom
Corrected total energy
-75.5876
eV
Raw total energy
-75.5876
eV

Electronic Structure

Indirect band gap
0.0099
eV
Direct band gap
0.0286
eV
DOS at Fermi level
30.0708
Total magnetisation
13.9343
μB

Additional Information

Prototype ID

ABCD4_491_spg40

Decomposition

LiEuPSe4

Computed at

2023-05-06 16:51:31.862385

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: agm005256847).

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 agm005256847
data_agm005256847
_cell_length_a     6.25113
_cell_length_b     6.25113
_cell_length_c     9.78484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79780
_cell_volume       367.91604
_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 0.64143 0.64143 0.00000 1.00000
  Li2 Li 0.64143 0.64143 0.50000 1.00000
  Eu1 Eu 0.11262 0.11262 0.00000 1.00000
  Eu2 Eu 0.11262 0.11262 0.50000 1.00000
  P1 P 0.41635 0.83633 0.25000 1.00000
  P2 P 0.83633 0.41635 0.75000 1.00000
  Se1 Se 0.25396 0.67264 0.05750 1.00000
  Se2 Se 0.40724 0.19172 0.25000 1.00000
  Se3 Se 0.77577 0.82330 0.25000 1.00000
  Se4 Se 0.25396 0.67264 0.44250 1.00000
  Se5 Se 0.67264 0.25396 0.55750 1.00000
  Se6 Se 0.19172 0.40724 0.75000 1.00000
  Se7 Se 0.82330 0.77577 0.75000 1.00000
  Se8 Se 0.67264 0.25396 0.94250 1.00000
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