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Sm6InP4

Alexandria ALEX

Alex-ID: agm030242541 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm6InP4
Alex-ID
agm030242541
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
592.72
ų
Cell a
7.1145
Å
Cell b
7.1145
Å
Cell c
21.2035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6InP4
Sm
12.00 · 54.5%
In
2.00 · 9.1%
P
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2546
eV/atom
Corrected total energy
-132.9862
eV
Raw total energy
-132.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.2708
Total magnetisation
1.2650
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Sm6InP4

Computed at

2024-11-08 17:02:44.406741

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: agm030242541).

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 agm030242541
data_agm030242541
_cell_length_a     7.11454
_cell_length_b     7.11454
_cell_length_c     21.20349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.47748
_cell_volume       592.71832
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.45925 0.54075 0.84343 1.00000
  Sm4 Sm 0.54075 0.45925 0.15657 1.00000
  Sm5 Sm 0.54075 0.45925 0.34343 1.00000
  Sm6 Sm 0.45925 0.54075 0.65657 1.00000
  Sm7 Sm 0.72662 0.27338 0.91880 1.00000
  Sm8 Sm 0.27338 0.72662 0.08120 1.00000
  Sm9 Sm 0.27338 0.72662 0.41880 1.00000
  Sm10 Sm 0.72662 0.27338 0.58120 1.00000
  Sm11 Sm 0.15884 0.84116 0.75000 1.00000
  Sm12 Sm 0.84116 0.15884 0.25000 1.00000
  In1 In 0.83735 0.16265 0.75000 1.00000
  In2 In 0.16265 0.83735 0.25000 1.00000
  P1 P 0.63786 0.36214 0.04079 1.00000
  P2 P 0.09137 0.90863 0.62366 1.00000
  P3 P 0.36214 0.63786 0.95921 1.00000
  P4 P 0.90863 0.09137 0.37634 1.00000
  P5 P 0.63786 0.36214 0.45921 1.00000
  P6 P 0.36214 0.63786 0.54079 1.00000
  P7 P 0.90863 0.09137 0.12366 1.00000
  P8 P 0.09137 0.90863 0.87634 1.00000
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