SiHg3

Traditional Materials TRA

MP-ID: mp-978652 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SiHg3

MP-ID

mp-978652

Elements

Sites

Density

10.9384

g/cm³

Volume

191.23

Å³

Cell a

6.9981

Cell b

6.9981

Cell c

4.5090

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.62	6.0605	2.6	(1,0,-1,0)
24.61	3.6176	26.1	(1,0,-1,1)
25.46	3.4990	3.6	(1,1,-2,0)
25.46	3.4990	7.3	(2,-1,-1,0)
29.48	3.0302	27.5	(2,0,-2,0)
35.70	2.5151	100.0	(2,0,-2,1)
39.33	2.2907	7.4	(3,-1,-2,0)
39.99	2.2545	16.8	(0,0,0,2)
44.36	2.0422	3.7	(3,-1,-2,1)
44.87	2.0202	3.0	(3,0,-3,0)
48.01	1.8952	4.2	(2,-1,-1,2)
49.44	1.8436	2.9	(3,0,-3,1)
50.45	1.8088	12.7	(2,0,-2,2)
52.29	1.7495	21.5	(4,-2,-2,0)
57.34	1.6068	5.0	(3,-1,-2,2)
58.61	1.5750	3.9	(4,-1,-3,1)
61.17	1.5151	3.2	(4,0,-4,0)
61.65	1.5045	2.3	(3,0,-3,2)
63.80	1.4588	2.0	(1,0,-1,3)
64.93	1.4362	16.6	(4,0,-4,1)
67.80	1.3822	20.0	(4,-2,-2,2)
69.86	1.3465	14.6	(2,0,-2,3)
70.93	1.3286	6.0	(5,-2,-3,1)
71.31	1.3225	1.1	(5,-1,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

0.40941

eV/atom

Energy/atom

-38.80989

eV/atom

Energy above Hull

0.4094

eV/atom

Uncorrected Energy

-1.1747

eV/atom

Volume/atom

23.90

Å³

c/a Ratio

0.6443

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadojju aaaduqko aaaeagpi aaaeqhqi aaafbhpe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978652

Reference Citation

The crystal structure and related material properties of SiHg3 were obtained from the Materials Project database (MP-ID: mp-978652, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SiHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99804993
_cell_length_b   6.99804993
_cell_length_c   4.50899800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg3
_chemical_formula_sum   'Si2 Hg6'
_cell_volume   191.23384233
_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
  Si  Si0  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si1  1  0.66666700  0.33333300  0.25000000  1.0
  Hg  Hg2  1  0.17625700  0.35251300  0.25000000  1.0
  Hg  Hg3  1  0.64748700  0.82374300  0.25000000  1.0
  Hg  Hg4  1  0.17625700  0.82374300  0.25000000  1.0
  Hg  Hg5  1  0.82374300  0.64748700  0.75000000  1.0
  Hg  Hg6  1  0.35251300  0.17625700  0.75000000  1.0
  Hg  Hg7  1  0.82374300  0.17625700  0.75000000  1.0

Get direct link