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LiSmAsF

Alexandria ALEX

Alex-ID: agm005203176 · Space group: P4/nmm (#129)

Basic Information

Formula
LiSmAsF
Alex-ID
agm005203176
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
139.15
ų
Cell a
3.9183
Å
Cell b
3.9183
Å
Cell c
9.0633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmAsF
Li
2.00 · 25.0%
Sm
2.00 · 25.0%
As
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-2.1972
eV/atom
Corrected total energy
-42.9922
eV
Raw total energy
-42.9922
eV

Electronic Structure

Indirect band gap
0.5479
eV
Direct band gap
0.5683
eV
DOS at Fermi level
-0.0058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

LiF SmAs

Computed at

2022-07-10 13:31:07.601070

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: agm005203176).

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 agm005203176
data_agm005203176
_cell_length_a     3.91828
_cell_length_b     3.91828
_cell_length_c     9.06333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.14875
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.82711 1.00000
  Sm2 Sm 0.50000 0.00000 0.17289 1.00000
  As1 As 0.50000 0.00000 0.68814 1.00000
  As2 As 0.00000 0.50000 0.31186 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
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