Navigation

HEAS Data Platform · Materials Science Database

Sm3I

Alexandria ALEX

Alex-ID: agm005490222 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sm3I
Alex-ID
agm005490222
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
246.20
ų
Cell a
7.0330
Å
Cell b
7.0330
Å
Cell c
5.7475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3I
Sm
6.00 · 75.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4059
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-32.0885
eV
Raw total energy
-32.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

SmI2 Sm

Computed at

2023-03-18 23:15:53.182180

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: agm005490222).

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 agm005490222
data_agm005490222
_cell_length_a     7.03303
_cell_length_b     7.03303
_cell_length_c     5.74746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.20215
_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
  Sm1 Sm 0.83423 0.16577 0.75000 1.00000
  Sm2 Sm 0.33154 0.16577 0.75000 1.00000
  Sm3 Sm 0.83423 0.66846 0.75000 1.00000
  Sm4 Sm 0.16577 0.83423 0.25000 1.00000
  Sm5 Sm 0.66846 0.83423 0.25000 1.00000
  Sm6 Sm 0.16577 0.33154 0.25000 1.00000
  I1 I 0.66667 0.33333 0.25000 1.00000
  I2 I 0.33333 0.66667 0.75000 1.00000
Get direct link