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LiSmEr

Alexandria ALEX

Alex-ID: agm005686767 · Space group: P-3m1 (#164)

Basic Information

Formula
LiSmEr
Alex-ID
agm005686767
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
175.01
ų
Cell a
3.5201
Å
Cell b
3.5201
Å
Cell c
20.3583
Å
α angle
121.21
°
β angle
121.21
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmEr
Li
2.00 · 33.3%
Sm
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-21.9168
eV
Raw total energy
-21.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
6.8830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2603_spg156

Decomposition

SmEr2 Li Sm

Computed at

2023-06-17 20:50:34.712935

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: agm005686767).

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 agm005686767
data_agm005686767
_cell_length_a     3.52007
_cell_length_b     3.52007
_cell_length_c     20.35826
_cell_angle_alpha  121.21167
_cell_angle_beta   121.21167
_cell_angle_gamma  59.98222
_cell_volume       175.01294
_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 0.97162 0.97162 0.56878 1.00000
  Li2 Li 0.02838 0.02838 0.43122 1.00000
  Sm1 Sm 0.64670 0.64670 0.90646 1.00000
  Sm2 Sm 0.35330 0.35330 0.09354 1.00000
  Er1 Er 0.96376 0.96376 0.73135 1.00000
  Er2 Er 0.03624 0.03624 0.26865 1.00000
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