Hg2SbF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674503 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Hg2SbF6

MP-ID

mp-674503

Elements

Sites

Density

6.0423

g/cm³

Volume

350.08

Å³

Cell a

7.5578

Cell b

7.5578

Cell c

8.0021

α Angle

62.98

β Angle

62.98

γ Angle

90.10

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
13.63	6.4976	14.0	(1,0,0)
13.91	6.3685	13.5	(1,0,1)
21.73	4.0897	8.3	(1,1,0)
22.06	4.0299	15.8	(1,-1,1)
22.43	3.9630	7.4	(1,1,2)
23.55	3.7780	11.2	(2,0,1)
24.53	3.6283	66.0	(1,0,-1)
25.01	3.5607	62.4	(1,0,2)
27.18	3.2804	52.9	(2,1,1)
27.28	3.2687	52.5	(2,-1,0)
27.43	3.2519	51.0	(2,-1,1)
27.45	3.2488	100.0	(2,0,0)
27.62	3.2301	50.4	(2,1,2)
28.02	3.1842	95.1	(2,0,2)
29.14	3.0644	13.6	(0,0,2)
33.51	2.6743	8.1	(2,-2,0)
33.58	2.6685	8.0	(2,2,2)
33.93	2.6420	9.1	(2,1,0)
34.25	2.6183	8.8	(2,-1,-1)
34.60	2.5925	8.7	(2,-1,2)
34.98	2.5650	8.4	(2,1,3)
36.25	2.4781	7.2	(3,0,1)
36.58	2.4562	7.0	(3,0,2)
38.35	2.3474	26.0	(1,0,-2)

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Energy Properties

Formation Energy/atom

-2.01957

eV/atom

Energy/atom

-3.82355

eV/atom

Energy above Hull

0.0859

eV/atom

Uncorrected Energy

-3.5156

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

1.0588

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

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

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.0551

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9256

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (2)

aaacbxwq aaaeaoiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674503

Reference Citation

The crystal structure and related material properties of Hg2SbF6 were obtained from the Materials Project database (MP-ID: mp-674503, 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_Hg2SbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55783995
_cell_length_b   7.55783995
_cell_length_c   8.00209467
_cell_angle_alpha   62.98248548
_cell_angle_beta   62.98248548
_cell_angle_gamma   90.09603976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2SbF6
_chemical_formula_sum   'Hg4 Sb2 F12'
_cell_volume   350.08103998
_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
  Hg  Hg0  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg1  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg2  1  0.50000000  0.00000000  0.00000000  1.0
  Hg  Hg3  1  0.00000000  0.50000000  0.50000000  1.0
  Sb  Sb4  1  0.37473900  0.62526100  0.75000000  1.0
  Sb  Sb5  1  0.62526100  0.37473900  0.25000000  1.0
  F  F6  1  0.19491000  0.80509000  0.75000000  1.0
  F  F7  1  0.55358300  0.80431300  0.75257100  1.0
  F  F8  1  0.52944300  0.78122200  0.43702300  1.0
  F  F9  1  0.78122200  0.52944300  0.93702300  1.0
  F  F10  1  0.55463300  0.44536700  0.75000000  1.0
  F  F11  1  0.19568700  0.44641700  0.74742900  1.0
  F  F12  1  0.80431300  0.55358300  0.25257100  1.0
  F  F13  1  0.44536700  0.55463300  0.25000000  1.0
  F  F14  1  0.21877800  0.47055700  0.06297700  1.0
  F  F15  1  0.47055700  0.21877800  0.56297700  1.0
  F  F16  1  0.44641700  0.19568700  0.24742900  1.0
  F  F17  1  0.80509000  0.19491000  0.25000000  1.0

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