Yb20(Ag3Hg)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294581 · Space group: P422 (#89)

Materials Project API

Basic Information

Formula

Yb20(Ag3Hg)3

MP-ID

mp-3294581

Elements

Sites

Density

9.5548

g/cm³

Volume

874.75

Å³

Cell a

7.9075

Cell b

7.9075

Cell c

13.9896

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P422

Point Group

422

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 24)

2θ	d (Å)	I	hkl
12.66	6.9948	1.0	(0,0,2)
15.85	5.5915	1.6	(1,1,0)
20.33	4.3675	2.3	(1,1,2)
25.89	3.4420	1.0	(2,0,2)
25.99	3.4285	10.1	(2,1,1)
30.14	2.9651	21.8	(1,1,4)
31.76	2.8177	100.0	(2,1,3)
32.01	2.7957	17.2	(2,2,0)
34.23	2.6196	44.2	(2,0,4)
35.91	2.5006	59.1	(3,1,0)
38.62	2.3316	8.3	(0,0,6)
41.14	2.1942	8.2	(2,1,5)
41.34	2.1838	2.3	(2,2,4)
41.69	2.1667	3.0	(3,2,1)
41.98	2.1520	3.1	(1,1,6)
44.54	2.0341	2.7	(3,1,4)
45.14	2.0084	2.9	(2,0,6)
45.72	1.9846	1.9	(3,2,3)
47.87	1.9001	8.0	(4,1,1)
48.87	1.8638	3.9	(3,3,0)
51.52	1.7737	15.4	(4,1,3)
51.70	1.7682	8.9	(4,2,0)
52.32	1.7487	7.2	(0,0,8)
52.60	1.7399	7.7	(2,1,7)

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Energy Properties

Formation Energy/atom

-0.22542

eV/atom

Energy/atom

-33.69086

eV/atom

Energy above Hull

0.0944

eV/atom

Uncorrected Energy

-33.6909

eV/atom

Volume/atom

27.34

Å³

c/a Ratio

1.7692

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8128

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2535

J/mol·K

Ω Parameter

18.1379

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.707%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4107

smaller = more stable mixing

VEC

12.969

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7941

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.526

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.625

Related Tasks

Related computation task IDs (1)

aaahflqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294581

Reference Citation

The crystal structure and related material properties of Yb20(Ag3Hg)3 were obtained from the Materials Project database (MP-ID: mp-3294581, 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_Yb20(Ag3Hg)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90751202
_cell_length_b   7.90751202
_cell_length_c   13.98963399
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb20(Ag3Hg)3
_chemical_formula_sum   'Yb20 Ag9 Hg3'
_cell_volume   874.75427510
_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  0.00000000  0.00000000  0.75341345  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.25187167  1.0
  Yb  Yb2  1  0.00000000  0.00000000  0.24658655  1.0
  Yb  Yb3  1  0.50000000  0.50000000  0.74812833  1.0
  Yb  Yb4  1  0.16900560  0.66503959  0.10540085  1.0
  Yb  Yb5  1  0.66872670  0.16728465  0.60626754  1.0
  Yb  Yb6  1  0.83099440  0.33496041  0.10540085  1.0
  Yb  Yb7  1  0.33127330  0.83271535  0.60626754  1.0
  Yb  Yb8  1  0.33496041  0.16900560  0.10540085  1.0
  Yb  Yb9  1  0.83271535  0.66872670  0.60626754  1.0
  Yb  Yb10  1  0.66503959  0.83099440  0.10540085  1.0
  Yb  Yb11  1  0.16728465  0.33127330  0.60626754  1.0
  Yb  Yb12  1  0.33496041  0.83099440  0.89459915  1.0
  Yb  Yb13  1  0.83271535  0.33127330  0.39373246  1.0
  Yb  Yb14  1  0.66503959  0.16900560  0.89459915  1.0
  Yb  Yb15  1  0.16728465  0.66872670  0.39373246  1.0
  Yb  Yb16  1  0.16900560  0.33496041  0.89459915  1.0
  Yb  Yb17  1  0.66872670  0.83271535  0.39373246  1.0
  Yb  Yb18  1  0.83099440  0.66503959  0.89459915  1.0
  Yb  Yb19  1  0.33127330  0.16728465  0.39373246  1.0
  Ag  Ag20  1  0.62710519  0.12724177  0.24910201  1.0
  Ag  Ag21  1  0.12724177  0.62710519  0.75089799  1.0
  Ag  Ag22  1  0.87275823  0.37289481  0.75089799  1.0
  Ag  Ag23  1  0.37289481  0.87275823  0.24910201  1.0
  Ag  Ag24  1  0.37289481  0.12724177  0.75089799  1.0
  Ag  Ag25  1  0.87275823  0.62710519  0.24910201  1.0
  Ag  Ag26  1  0.12724177  0.37289481  0.24910201  1.0
  Ag  Ag27  1  0.62710519  0.87275823  0.75089799  1.0
  Ag  Ag28  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg29  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg30  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg31  1  0.50000000  0.50000000  0.50000000  1.0

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