YbSnHg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077226 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

YbSnHg

MP-ID

mp-1077226

Elements

Sites

Density

11.2876

g/cm³

Volume

144.86

Å³

Cell a

4.9452

Cell b

4.9452

Cell c

6.8398

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
24.52	3.6298	14.2	(1,0,-1,1)
26.06	3.4199	7.3	(0,0,0,2)
33.53	2.6724	100.0	(1,0,-1,2)
36.33	2.4726	64.3	(2,-1,-1,0)
36.33	2.4726	32.1	(1,1,-2,0)
44.33	2.0435	1.0	(2,-2,0,1)
44.33	2.0435	2.0	(2,0,-2,1)
45.05	2.0125	9.4	(1,0,-1,3)
45.26	2.0038	10.5	(2,-1,-1,2)
50.27	1.8149	32.5	(2,0,-2,2)
53.60	1.7100	7.3	(0,0,0,4)
58.08	1.5881	2.3	(1,0,-1,4)
58.60	1.5752	2.7	(3,-1,-2,1)
59.20	1.5609	1.4	(2,-2,0,3)
59.20	1.5609	2.8	(2,0,-2,3)
63.59	1.4631	21.6	(3,-1,-2,2)
63.59	1.4631	10.8	(2,1,-3,2)
65.37	1.4276	17.9	(3,0,-3,0)
66.48	1.4064	23.1	(2,-1,-1,4)
70.47	1.3362	1.3	(2,0,-2,4)
71.48	1.3199	3.3	(3,-1,-2,3)
71.48	1.3199	1.6	(2,1,-3,3)
71.63	1.3174	1.9	(3,0,-3,2)
72.54	1.3031	4.9	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.39779

eV/atom

Energy/atom

-37.27891

eV/atom

Energy above Hull

0.0284

eV/atom

Uncorrected Energy

-37.2789

eV/atom

Volume/atom

24.14

Å³

c/a Ratio

1.3831

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.0771

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.116%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4152

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.191

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.371

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmjhz aaadssem aaaeujsq aaafxgss aaahbaej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077226

Reference Citation

The crystal structure and related material properties of YbSnHg were obtained from the Materials Project database (MP-ID: mp-1077226, 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_YbSnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94520247
_cell_length_b   4.94520247
_cell_length_c   6.83982286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSnHg
_chemical_formula_sum   'Yb2 Sn2 Hg2'
_cell_volume   144.85837658
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.25628654  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.75628654  1.0
  Sn  Sn2  1  0.33333300  0.66666700  0.01318644  1.0
  Sn  Sn3  1  0.66666700  0.33333300  0.51318644  1.0
  Hg  Hg4  1  0.33333300  0.66666700  0.46052802  1.0
  Hg  Hg5  1  0.66666700  0.33333300  0.96052802  1.0

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