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SmYI6

Alexandria ALEX

Alex-ID: agm071009977 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
SmYI6
Alex-ID
agm071009977
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,010.92
ų
Cell a
12.6221
Å
Cell b
12.6221
Å
Cell c
12.6221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYI6
Sm
4.00 · 12.5%
Y
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.4093
eV/atom
Corrected total energy
-127.0476
eV
Raw total energy
-127.0476
eV

Electronic Structure

Indirect band gap
2.6875
eV
Direct band gap
2.7340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SmI3 YI3

Computed at

2024-08-07 08:52:19.144731

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: agm071009977).

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 agm071009977
data_agm071009977
_cell_length_a     12.62209
_cell_length_b     12.62209
_cell_length_c     12.62209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2010.91521
_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 0.62500 0.62500 0.62500 1.00000
  Sm2 Sm 0.87500 0.37500 0.12500 1.00000
  Sm3 Sm 0.37500 0.12500 0.87500 1.00000
  Sm4 Sm 0.12500 0.87500 0.37500 1.00000
  Y1 Y 0.12500 0.12500 0.12500 1.00000
  Y2 Y 0.37500 0.87500 0.62500 1.00000
  Y3 Y 0.87500 0.62500 0.37500 1.00000
  Y4 Y 0.62500 0.37500 0.87500 1.00000
  I1 I 0.86678 0.37541 0.87915 1.00000
  I2 I 0.63322 0.62459 0.37915 1.00000
  I3 I 0.13322 0.87541 0.62085 1.00000
  I4 I 0.36678 0.12459 0.12085 1.00000
  I5 I 0.87915 0.86678 0.37541 1.00000
  I6 I 0.37915 0.63322 0.62459 1.00000
  I7 I 0.62085 0.13322 0.87541 1.00000
  I8 I 0.12085 0.36678 0.12459 1.00000
  I9 I 0.37541 0.87915 0.86678 1.00000
  I10 I 0.62459 0.37915 0.63322 1.00000
  I11 I 0.87541 0.62085 0.13322 1.00000
  I12 I 0.12459 0.12085 0.36678 1.00000
  I13 I 0.62541 0.61678 0.87085 1.00000
  I14 I 0.87459 0.38322 0.37085 1.00000
  I15 I 0.12541 0.88322 0.12915 1.00000
  I16 I 0.37459 0.11678 0.62915 1.00000
  I17 I 0.11678 0.62915 0.37459 1.00000
  I18 I 0.88322 0.12915 0.12541 1.00000
  I19 I 0.38322 0.37085 0.87459 1.00000
  I20 I 0.61678 0.87085 0.62541 1.00000
  I21 I 0.12915 0.12541 0.88322 1.00000
  I22 I 0.62915 0.37459 0.11678 1.00000
  I23 I 0.87085 0.62541 0.61678 1.00000
  I24 I 0.37085 0.87459 0.38322 1.00000
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