LiHg2Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631309 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiHg2Os

MP-ID

mp-631309

Elements

Sites

Density

14.1284

g/cm³

Volume

70.33

Å³

Cell a

4.6331

Cell b

4.6331

Cell c

4.6331

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
23.52	3.7830	26.0	(1,1,1)
27.22	3.2761	11.8	(1,1,0)
38.88	2.3166	100.0	(2,1,1)
45.94	1.9756	13.8	(2,2,1)
48.11	1.8915	3.4	(2,2,2)
56.15	1.6381	17.4	(2,2,0)
61.71	1.5032	5.8	(3,2,2)
63.50	1.4651	4.5	(3,2,1)
70.40	1.3375	35.9	(3,3,2)
75.38	1.2610	4.4	(3,3,3)
83.45	1.1583	11.7	(4,2,2)
88.23	1.1075	4.7	(4,3,2)
89.81	1.0920	2.3	(4,3,3)

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Energy Properties

Formation Energy/atom

0.68846

eV/atom

Energy/atom

-37.83843

eV/atom

Energy above Hull

0.8829

eV/atom

Uncorrected Energy

-2.7399

eV/atom

Volume/atom

17.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4776

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.743

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Related Tasks

Related computation task IDs (2)

aaabxnag aaadylzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631309

Reference Citation

The crystal structure and related material properties of LiHg2Os were obtained from the Materials Project database (MP-ID: mp-631309, 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

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Raw CIF Data

# generated using pymatgen
data_LiHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63314465
_cell_length_b   4.63314465
_cell_length_c   4.63314465
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Os
_chemical_formula_sum   'Li1 Hg2 Os1'
_cell_volume   70.32545979
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg1  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg2  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os3  1  0.75000000  0.75000000  0.75000000  1.0

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