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Sm10In6P

Alexandria ALEX

Alex-ID: agm023199728 · Space group: P-31m (#162)

Basic Information

Formula
Sm10In6P
Alex-ID
agm023199728
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
506.93
ų
Cell a
9.4081
Å
Cell b
9.4081
Å
Cell c
6.6132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10In6P
Sm
10.00 · 58.8%
In
6.00 · 35.3%
P
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.5186
eV/atom
Corrected total energy
-78.0794
eV
Raw total energy
-78.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9106
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

Sm6InP4 Sm2In SmIn

Computed at

2024-11-30 05:41:35.221997

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: agm023199728).

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 agm023199728
data_agm023199728
_cell_length_a     9.40807
_cell_length_b     9.40807
_cell_length_c     6.61325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       506.92853
_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 0.00000 0.24425 0.25322 1.00000
  Sm2 Sm 0.75575 0.75575 0.25322 1.00000
  Sm3 Sm 0.24425 0.00000 0.25322 1.00000
  Sm4 Sm 0.00000 0.75575 0.74678 1.00000
  Sm5 Sm 0.24425 0.24425 0.74678 1.00000
  Sm6 Sm 0.75575 0.00000 0.74678 1.00000
  Sm7 Sm 0.66667 0.33333 0.50000 1.00000
  Sm8 Sm 0.33333 0.66667 0.50000 1.00000
  Sm9 Sm 0.33333 0.66667 0.00000 1.00000
  Sm10 Sm 0.66667 0.33333 0.00000 1.00000
  In1 In 0.00000 0.60267 0.24594 1.00000
  In2 In 0.39733 0.39733 0.24594 1.00000
  In3 In 0.60267 0.00000 0.24594 1.00000
  In4 In 0.00000 0.39733 0.75406 1.00000
  In5 In 0.60267 0.60267 0.75406 1.00000
  In6 In 0.39733 0.00000 0.75406 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
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