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Sm4Ge2I3

Alexandria ALEX

Alex-ID: agm005692236 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm4Ge2I3
Alex-ID
agm005692236
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
305.61
ų
Cell a
4.3186
Å
Cell b
4.3186
Å
Cell c
18.9219
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ge2I3
Sm
4.00 · 44.4%
Ge
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.1337
eV/atom
Corrected total energy
-42.9829
eV
Raw total energy
-42.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sm2GeI2 Sm4Ge3 Sm3GeI3

Computed at

2023-06-27 02:03:21.049158

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: agm005692236).

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 agm005692236
data_agm005692236
_cell_length_a     4.31857
_cell_length_b     4.31857
_cell_length_c     18.92191
_cell_angle_alpha  90.02992
_cell_angle_beta   89.97006
_cell_angle_gamma  120.00342
_cell_volume       305.60529
_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 0.33445 0.66555 0.88007 1.00000
  Sm2 Sm 0.99868 0.00132 0.28466 1.00000
  Sm3 Sm 0.00132 0.99868 0.71534 1.00000
  Sm4 Sm 0.66555 0.33445 0.11993 1.00000
  Ge1 Ge 0.66790 0.33210 0.80174 1.00000
  Ge2 Ge 0.33210 0.66790 0.19826 1.00000
  I1 I 0.66540 0.33460 0.39174 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33460 0.66540 0.60826 1.00000
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