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LaSmI4

Alexandria ALEX

Alex-ID: agm005277750 · Space group: C2/c (#15)

Basic Information

Formula
LaSmI4
Alex-ID
agm005277750
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
462.31
ų
Cell a
9.4419
Å
Cell b
9.4419
Å
Cell c
7.8209
Å
α angle
66.82
°
β angle
66.82
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmI4
La
2.00 · 16.7%
Sm
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-1.2197
eV/atom
Corrected total energy
-46.3393
eV
Raw total energy
-46.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1160
eV
DOS at Fermi level
5.5431
Total magnetisation
-0.0175
μB

Additional Information

Prototype ID

ABC4_1202_spg15

Decomposition

SmI2 LaI2

Computed at

2023-05-05 07:27:54.154990

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: agm005277750).

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 agm005277750
data_agm005277750
_cell_length_a     9.44186
_cell_length_b     9.44186
_cell_length_c     7.82092
_cell_angle_alpha  66.82157
_cell_angle_beta   66.82157
_cell_angle_gamma  111.65497
_cell_volume       462.30677
_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
  La1 La 0.55200 0.44800 0.25000 1.00000
  La2 La 0.44800 0.55200 0.75000 1.00000
  Sm1 Sm 0.13441 0.86559 0.75000 1.00000
  Sm2 Sm 0.86559 0.13441 0.25000 1.00000
  I1 I 0.13388 0.53431 0.14134 1.00000
  I2 I 0.85461 0.74161 0.27241 1.00000
  I3 I 0.14539 0.25839 0.72759 1.00000
  I4 I 0.46569 0.86612 0.35866 1.00000
  I5 I 0.53431 0.13388 0.64134 1.00000
  I6 I 0.25839 0.14539 0.22759 1.00000
  I7 I 0.74161 0.85461 0.77241 1.00000
  I8 I 0.86612 0.46569 0.85866 1.00000
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