Yb2GaHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979967 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Yb2GaHg

MP-ID

mp-979967

Elements

Sites

Density

11.2601

g/cm³

Volume

90.90

Å³

Cell a

5.0469

Cell b

5.0469

Cell c

5.0469

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
21.56	4.1208	9.6	(1,1,1)
24.95	3.5687	1.5	(1,1,0)
35.58	2.5235	100.0	(2,1,1)
41.98	2.1520	5.5	(2,2,1)
51.19	1.7844	17.9	(2,2,0)
56.17	1.6374	2.4	(3,2,2)
63.90	1.4569	36.8	(3,3,2)
68.28	1.3736	1.9	(3,3,3)
75.32	1.2617	11.5	(4,2,2)
79.43	1.2065	1.9	(4,3,2)
86.18	1.1285	16.7	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.58657

eV/atom

Energy/atom

-34.05390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0539

eV/atom

Volume/atom

22.73

Å³

c/a Ratio

1.0000

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

K_VRH

39.597

GPa

G_VRH

23.271

GPa

Young's Modulus E

58.377

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.702

Vickers Hardness Est.

3.769

GPa

Ductility

Ductile

Anisotropy

1.215

Lame λ

24.083

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.500

Element Family

Lanthanide

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

1.8535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4081

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.184

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

Yb-rich Multi-Component

Matrix Element

Yb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2150

Homogeneous Poisson ν

0.2540

Debye Temperature

220.9

Sound Velocity

1,596.8

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (5)

aaadnxdu aaadwjop aaaetehe aaafizus aaahbbcd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979967

Reference Citation

The crystal structure and related material properties of Yb2GaHg were obtained from the Materials Project database (MP-ID: mp-979967, 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_Yb2GaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04692747
_cell_length_b   5.04692747
_cell_length_c   5.04692747
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2GaHg
_chemical_formula_sum   'Yb2 Ga1 Hg1'
_cell_volume   90.90048331
_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
  Yb  Yb0  1  0.25000000  0.25000000  0.25000000  1.0
  Yb  Yb1  1  0.75000000  0.75000000  0.75000000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg3  1  0.00000000  0.00000000  0.00000000  1.0

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