YTmHg2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981208 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YTmHg2

MP-ID

mp-981208

Elements

Sites

Density

11.0503

g/cm³

Volume

99.03

Å³

Cell a

5.1931

Cell b

5.1931

Cell c

5.1931

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
20.95	4.2402	3.0	(1,1,1)
24.24	3.6721	5.4	(1,1,0)
34.54	2.5966	100.0	(2,1,1)
40.75	2.2144	1.8	(2,2,1)
42.65	2.1201	1.8	(2,2,2)
49.65	1.8361	18.1	(2,2,0)
56.00	1.6422	2.5	(3,2,1)
61.89	1.4991	37.5	(3,3,2)
72.85	1.2983	11.7	(4,2,2)
78.07	1.2240	1.3	(4,3,3)
83.19	1.1612	16.8	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.57683

eV/atom

Energy/atom

-39.11940

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.1194

eV/atom

Volume/atom

24.76

Å³

c/a Ratio

1.0000

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 · 0.500

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

0.6099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3826

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.477

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Related Tasks

Related computation task IDs (5)

aaadmeje aaadwbzd aaaehlex aaaeslki aaafbrde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981208

Reference Citation

The crystal structure and related material properties of YTmHg2 were obtained from the Materials Project database (MP-ID: mp-981208, 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…

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Raw CIF Data

# generated using pymatgen
data_YTmHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19313581
_cell_length_b   5.19313581
_cell_length_c   5.19313581
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTmHg2
_chemical_formula_sum   'Y1 Tm1 Hg2'
_cell_volume   99.03165667
_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
  Y  Y0  1  0.75000100  0.75000100  0.75000100  1.0
  Tm  Tm1  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg2  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.50000000  1.0

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