Navigation

HEAS Data Platform · Materials Science Database

In3Si

Traditional Materials TRA

MP-ID: mp-1184934 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
In3Si
MP-ID
mp-1184934
Elements
2
Sites
8
Density
6.3481
g/cm³
Volume
194.90
ų
Cell a
6.5221
Å
Cell b
6.5221
Å
Cell c
5.2906
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.69 5.6483 3.5 (1,0,-1,0)
23.03 3.8613 20.0 (1,0,-1,1)
27.35 3.2610 7.3 (2,-1,-1,0)
31.68 2.8241 23.7 (2,0,-2,0)
33.89 2.6453 26.5 (0,0,0,2)
36.05 2.4914 100.0 (2,0,-2,1)
42.34 2.1348 1.8 (3,-1,-2,0)
44.08 2.0544 4.0 (2,-1,-1,2)
45.83 1.9798 3.7 (3,-1,-2,1)
47.07 1.9306 5.1 (2,-2,0,2)
47.07 1.9306 10.2 (2,0,-2,2)
48.34 1.8828 1.1 (3,0,-3,0)
54.51 1.6834 1.9 (1,0,-1,3)
55.30 1.6613 2.4 (3,-1,-2,2)
56.43 1.6305 17.3 (4,-2,-2,0)
60.34 1.5339 1.6 (3,0,-3,2)
61.76 1.5021 1.6 (4,-1,-3,1)
62.04 1.4959 19.6 (2,0,-2,3)
66.18 1.4121 1.7 (4,0,-4,0)
67.48 1.3880 13.3 (4,-2,-2,2)
67.48 1.3880 6.6 (2,2,-4,2)
68.81 1.3643 4.7 (4,-4,0,1)
68.81 1.3643 9.3 (4,0,-4,1)
69.08 1.3596 1.0 (3,-1,-2,3)
Get direct link

Energy Properties

Formation Energy/atom
0.31213
eV/atom
Energy/atom
-18.81525
eV/atom
Energy above Hull
0.3121
eV/atom
Uncorrected Energy
-3.1257
eV/atom
Volume/atom
24.36
ų
c/a Ratio
0.8112

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
In · 0.750

Related Tasks

Related computation task IDs (4)
aaadokau aaadvvic aaaeakdz aaaeqhtc

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1184934
Reference Citation

The crystal structure and related material properties of In3Si were obtained from the Materials Project database (MP-ID: mp-1184934, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_In3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52205671
_cell_length_b   6.52205671
_cell_length_c   5.29063100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Si
_chemical_formula_sum   'In6 Si2'
_cell_volume   194.89792433
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.17128400  0.34256800  0.25000000  1.0
  In  In1  1  0.65743200  0.82871600  0.25000000  1.0
  In  In2  1  0.17128400  0.82871600  0.25000000  1.0
  In  In3  1  0.82871600  0.65743200  0.75000000  1.0
  In  In4  1  0.34256800  0.17128400  0.75000000  1.0
  In  In5  1  0.82871600  0.17128400  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link