Ag2HgI4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675242 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ag2HgI4

MP-ID

mp-675242

Elements

Sites

Density

4.5587

g/cm³

Volume

1,009.66

Å³

Cell a

4.6562

Cell b

4.6562

Cell c

50.3085

α Angle

88.15

β Angle

88.15

γ Angle

67.88

Space Group

Point Group

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
1.76	50.2703	100.0	(0,0,1)
3.52	25.1352	12.4	(0,0,2)
8.80	10.0541	4.9	(0,0,5)
10.56	8.3784	1.0	(0,0,6)
12.33	7.1815	2.1	(0,0,7)
14.09	6.2838	1.0	(0,0,8)
19.42	4.5700	1.4	(0,0,11)
21.21	4.1892	2.4	(0,0,12)
21.64	4.1065	3.2	(1,0,4)
22.25	3.9949	16.5	(1,0,5)
23.40	3.8008	1.2	(1,0,-6)
23.45	3.7931	8.7	(1,1,-2)
23.84	3.7331	1.3	(1,0,7)
24.80	3.5907	4.9	(0,0,14)
30.88	2.8955	1.0	(1,1,12)
30.90	2.8938	1.2	(1,1,-11)
32.09	2.7894	1.6	(1,0,14)
32.80	2.7304	1.3	(1,0,-14)
34.50	2.5997	6.8	(1,-1,0)
35.72	2.5135	1.5	(1,0,-16)
37.61	2.3915	2.4	(1,1,-16)
38.00	2.3678	1.1	(1,0,18)
39.25	2.2956	7.1	(2,1,3)
39.57	2.2774	4.4	(1,0,19)

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Energy Properties

Formation Energy/atom

-0.33721

eV/atom

Energy/atom

-2.06458

eV/atom

Energy above Hull

0.1752

eV/atom

Uncorrected Energy

-1.8480

eV/atom

Volume/atom

48.08

Å³

c/a Ratio

10.8046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7142

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

7.3900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.667%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3504

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

I-rich Multi-Component

Matrix Element

I · 0.571

Related Tasks

Related computation task IDs (2)

aaacbybr aaaebaya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675242

Reference Citation

The crystal structure and related material properties of Ag2HgI4 were obtained from the Materials Project database (MP-ID: mp-675242, 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_Ag2HgI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65620990
_cell_length_b   4.65620990
_cell_length_c   50.30854055
_cell_angle_alpha   88.14722467
_cell_angle_beta   88.14722467
_cell_angle_gamma   67.87971100
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2HgI4
_chemical_formula_sum   'Ag6 Hg3 I12'
_cell_volume   1009.65532681
_cell_formula_units_Z   3
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
  Ag  Ag0  1  0.74639800  0.74639800  0.25100500  1.0
  Ag  Ag1  1  0.34456000  0.34456000  0.32662300  1.0
  Ag  Ag2  1  0.93671600  0.93671600  0.40065100  1.0
  Ag  Ag3  1  0.24431100  0.24431100  0.76748300  1.0
  Ag  Ag4  1  0.42764300  0.42764300  0.91493900  1.0
  Ag  Ag5  1  0.83732000  0.83732000  0.84099300  1.0
  Hg  Hg6  1  0.55821800  0.55821800  0.47966800  1.0
  Hg  Hg7  1  0.07315100  0.07315100  0.57861300  1.0
  Hg  Hg8  1  0.61680000  0.61680000  0.67973900  1.0
  I  I9  1  0.68731100  0.68731100  0.05540600  1.0
  I  I10  1  0.18178800  0.18178800  0.07639500  1.0
  I  I11  1  0.80136600  0.80136600  0.19739400  1.0
  I  I12  1  0.39049700  0.39049700  0.27100500  1.0
  I  I13  1  0.98264000  0.98264000  0.34493700  1.0
  I  I14  1  0.57307600  0.57307600  0.41893000  1.0
  I  I15  1  0.14646400  0.14646400  0.49703600  1.0
  I  I16  1  0.74536900  0.74536900  0.62925300  1.0
  I  I17  1  0.28897000  0.28897000  0.70820600  1.0
  I  I18  1  0.88038200  0.88038200  0.78057200  1.0
  I  I19  1  0.47225700  0.47225700  0.85392400  1.0
  I  I20  1  0.06407300  0.06407300  0.92722700  1.0

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