TiAgHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30341 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TiAgHg2

MP-ID

mp-30341

Elements

Sites

Density

11.5106

g/cm³

Volume

80.34

Å³

Cell a

4.1628

Cell b

4.3932

Cell c

4.3932

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 19)

2θ	d (Å)	I	hkl
20.21	4.3932	2.8	(0,1,0)
21.34	4.1628	16.2	(1,0,0)
28.74	3.1064	16.2	(0,1,1)
29.56	3.0217	2.3	(1,1,0)
36.08	2.4896	100.0	(1,1,1)
41.09	2.1966	34.8	(0,2,0)
43.48	2.0814	14.8	(2,0,0)
46.76	1.9427	9.4	(1,2,0)
52.95	1.7291	6.7	(2,1,1)
59.52	1.5532	11.6	(0,2,2)
61.36	1.5109	21.1	(2,2,0)
63.98	1.4552	3.9	(1,2,2)
67.41	1.3892	3.4	(0,3,1)
71.61	1.3178	26.8	(1,3,1)
74.96	1.2670	11.8	(3,1,1)
76.53	1.2448	11.2	(2,2,2)
82.17	1.1731	2.1	(3,2,0)
83.70	1.1555	4.0	(2,3,1)
89.16	1.0983	4.0	(0,4,0)

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Energy Properties

Formation Energy/atom

0.08807

eV/atom

Energy/atom

-33.16924

eV/atom

Energy above Hull

0.1406

eV/atom

Uncorrected Energy

-2.7275

eV/atom

Volume/atom

20.09

Å³

c/a Ratio

1.0554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7258

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021480

μB/Å³

Elastic Properties

K_VRH

78.331

GPa

G_VRH

28.717

GPa

Young's Modulus E

76.769

GPa

Poisson Ratio ν

0.337

Pugh Ratio K/G

2.728

Vickers Hardness Est.

1.407

GPa

Ductility

Brittle

Anisotropy

0.820

Lame λ

59.186

GPa

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

0.8275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1912

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.518

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8200

Homogeneous Poisson ν

0.3370

Debye Temperature

194.1

Sound Velocity

1,772.7

m/s

Homogeneity

0.3370

Related Tasks

Related computation task IDs (5)

aaadmkrr aaadspod aaaeusjf aaafakgf aaafjiqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30341

Reference Citation

The crystal structure and related material properties of TiAgHg2 were obtained from the Materials Project database (MP-ID: mp-30341, 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_TiAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16278300
_cell_length_b   4.39317600
_cell_length_c   4.39317600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgHg2
_chemical_formula_sum   'Ti1 Ag1 Hg2'
_cell_volume   80.34169261
_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
  Ti  Ti0  1  0.00000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg2  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg3  1  0.50000000  0.00000000  0.50000000  1.0

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