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Sm4Co2I5

Alexandria ALEX

Alex-ID: agm005684677 · Space group: Immm (#71)

Basic Information

Formula
Sm4Co2I5
Alex-ID
agm005684677
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.31
ų
Cell a
4.1750
Å
Cell b
8.7837
Å
Cell c
11.1831
Å
α angle
113.12
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Co2I5
Sm
4.00 · 36.4%
Co
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2517
eV/atom
Formation energy
-0.7292
eV/atom
Corrected total energy
-48.9136
eV
Raw total energy
-48.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_397_spg12

Decomposition

Sm7CoI12 Sm2Co2I SmI3

Computed at

2023-06-21 12:01:48.504506

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: agm005684677).

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 agm005684677
data_agm005684677
_cell_length_a     4.17503
_cell_length_b     8.78367
_cell_length_c     11.18312
_cell_angle_alpha  113.12474
_cell_angle_beta   100.75839
_cell_angle_gamma  89.99999
_cell_volume       369.30592
_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 0.67105 0.67105 0.34210 1.00000
  Sm2 Sm 0.00000 0.30008 0.00000 1.00000
  Sm3 Sm 0.32895 0.32895 0.65790 1.00000
  Sm4 Sm 1.00000 0.69992 1.00000 1.00000
  Co1 Co 0.55244 0.55244 0.10488 1.00000
  Co2 Co 0.44756 0.44756 0.89512 1.00000
  I1 I 0.16488 0.39108 0.32975 1.00000
  I2 I 0.83512 0.60892 0.67025 1.00000
  I3 I 0.16488 0.93868 0.32975 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83512 0.06132 0.67025 1.00000
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