LiHg3

Traditional Materials TRA

MP-ID: mp-1079267 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiHg3

MP-ID

mp-1079267

Elements

Sites

Density

11.6344

g/cm³

Volume

173.76

Å³

Cell a

6.5264

Cell b

6.5264

Cell c

4.7105

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

Yes

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
15.68	5.6521	4.0	(1,-1,0,0)
15.68	5.6521	8.0	(1,0,-1,0)
24.60	3.6186	17.2	(1,-1,0,1)
24.60	3.6186	34.4	(1,0,-1,1)
27.33	3.2632	15.0	(2,-1,-1,0)
27.33	3.2632	7.5	(1,1,-2,0)
31.66	2.8260	12.6	(2,-2,0,0)
31.66	2.8260	25.3	(2,0,-2,0)
37.10	2.4234	50.0	(2,-2,0,1)
37.10	2.4234	100.0	(2,0,-2,1)
38.21	2.3552	31.0	(0,0,0,2)
41.54	2.1740	1.5	(1,0,-1,2)
42.31	2.1363	2.6	(3,-2,-1,0)
42.31	2.1363	2.6	(3,-1,-2,0)
42.31	2.1363	2.6	(2,1,-3,0)
46.69	1.9456	3.9	(3,-2,-1,1)
46.69	1.9456	3.9	(3,-1,-2,1)
46.69	1.9455	3.9	(2,1,-3,1)
47.62	1.9098	6.8	(2,-1,-1,2)
47.62	1.9098	3.4	(1,1,-2,2)
48.31	1.8840	1.7	(3,-3,0,0)
48.31	1.8840	3.4	(3,0,-3,0)
50.44	1.8093	7.0	(2,-2,0,2)
50.44	1.8093	14.1	(2,0,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.20081

eV/atom

Energy/atom

-37.82334

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8233

eV/atom

Volume/atom

21.72

Å³

c/a Ratio

0.7218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (2)

aaadsuox aaaemohf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079267

Reference Citation

The crystal structure and related material properties of LiHg3 were obtained from the Materials Project database (MP-ID: mp-1079267, 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_LiHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52643709
_cell_length_b   6.52643709
_cell_length_c   4.71046250
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00015524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg3
_chemical_formula_sum   'Li2 Hg6'
_cell_volume   173.75840275
_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
  Li  Li0  1  0.33333300  0.66666700  0.25000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.75000000  1.0
  Hg  Hg2  1  0.82810110  0.17189890  0.25000000  1.0
  Hg  Hg3  1  0.82810110  0.65620220  0.25000000  1.0
  Hg  Hg4  1  0.34379780  0.17189890  0.25000000  1.0
  Hg  Hg5  1  0.17189890  0.82810110  0.75000000  1.0
  Hg  Hg6  1  0.17189890  0.34379780  0.75000000  1.0
  Hg  Hg7  1  0.65620220  0.82810110  0.75000000  1.0

Get direct link