Navigation

HEAS Data Platform · Materials Science Database

In3Hg

Traditional Materials TRA

MP-ID: mp-1184933 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
In3Hg
MP-ID
mp-1184933
Elements
2
Sites
8
Density
8.6732
g/cm³
Volume
208.70
ų
Cell a
6.5731
Å
Cell b
6.5731
Å
Cell c
5.5778
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 22)
2θd (Å)Ihkl
15.57 5.6925 2.7 (1,0,-1,0)
22.31 3.9840 6.7 (1,0,-1,1)
27.13 3.2866 2.9 (2,-1,-1,0)
31.43 2.8462 22.9 (2,0,-2,0)
32.09 2.7889 28.9 (0,0,0,2)
35.41 2.5352 100.0 (2,0,-2,1)
42.51 2.1265 1.9 (2,-1,-1,2)
45.17 2.0074 2.6 (3,-1,-2,1)
45.54 1.9920 10.9 (2,0,-2,2)
45.54 1.9920 5.4 (2,-2,0,2)
55.96 1.6433 17.5 (4,-2,-2,0)
59.37 1.5566 21.9 (2,0,-2,3)
65.60 1.4231 1.8 (4,0,-4,0)
65.98 1.4158 7.1 (2,2,-4,2)
65.98 1.4158 14.2 (4,-2,-2,2)
67.13 1.3944 3.4 (0,0,0,4)
67.98 1.3789 9.7 (4,0,-4,1)
67.98 1.3789 4.9 (4,-4,0,1)
74.91 1.2676 3.7 (4,0,-4,2)
76.00 1.2522 3.5 (2,0,-2,4)
86.03 1.1301 5.3 (4,0,-4,3)
86.03 1.1301 2.6 (4,-4,0,3)
Get direct link

Energy Properties

Formation Energy/atom
0.02794
eV/atom
Energy/atom
-29.24796
eV/atom
Energy above Hull
0.0331
eV/atom
Uncorrected Energy
-29.2480
eV/atom
Volume/atom
26.09
ų
c/a Ratio
0.8486

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.619
Family
Binary Alloy
Matrix Element
In · 0.750

Related Tasks

Related computation task IDs (5)
aaadoins aaadvtah aaaelxbl aaaepzif aaafbhsa

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1184933
Reference Citation

The crystal structure and related material properties of In3Hg were obtained from the Materials Project database (MP-ID: mp-1184933, 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_In3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57310789
_cell_length_b   6.57310789
_cell_length_c   5.57775755
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999145
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Hg
_chemical_formula_sum   'In6 Hg2'
_cell_volume   208.70450493
_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  0.16723104  0.33446107  0.25000000  1.0
  In  In1  1  0.66553893  0.83276896  0.25000000  1.0
  In  In2  1  0.16723104  0.83276896  0.25000000  1.0
  In  In3  1  0.83276896  0.66553893  0.75000000  1.0
  In  In4  1  0.33446107  0.16723104  0.75000000  1.0
  In  In5  1  0.83276896  0.16723104  0.75000000  1.0
  Hg  Hg6  1  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link