YbBiAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077471 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

YbBiAu

MP-ID

mp-1077471

Elements

Sites

Density

12.1116

g/cm³

Volume

158.76

Å³

Cell a

4.4990

Cell b

4.4990

Cell c

9.0571

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
19.60	4.5286	10.3	(0,0,0,2)
22.82	3.8962	1.1	(1,0,-1,0)
24.88	3.5791	42.7	(1,0,-1,1)
30.26	2.9535	100.0	(1,0,-1,2)
37.69	2.3865	76.9	(1,0,-1,3)
39.81	2.2643	2.4	(0,0,0,4)
40.08	2.2495	31.1	(1,1,-2,0)
40.08	2.2495	62.2	(2,-1,-1,0)
45.00	2.0146	7.7	(2,-1,-1,2)
46.38	1.9577	13.1	(1,0,-1,4)
47.75	1.9046	7.7	(2,0,-2,1)
51.04	1.7896	23.8	(2,0,-2,2)
55.98	1.6426	17.5	(1,0,-1,5)
56.19	1.6369	24.7	(2,0,-2,3)
57.77	1.5958	4.9	(2,-1,-1,4)
61.42	1.5095	4.1	(0,0,0,6)
62.94	1.4768	5.3	(2,0,-2,4)
64.06	1.4536	2.2	(2,1,-3,1)
64.06	1.4536	4.3	(3,-1,-2,1)
66.42	1.4076	8.1	(1,0,-1,6)
66.80	1.4005	21.5	(3,-1,-2,2)
71.06	1.3266	8.8	(2,0,-2,5)
71.25	1.3236	24.9	(3,-1,-2,3)
72.82	1.2987	11.1	(3,0,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.60409

eV/atom

Energy/atom

-49.14296

eV/atom

Energy above Hull

0.0960

eV/atom

Uncorrected Energy

-49.1430

eV/atom

Volume/atom

26.46

Å³

c/a Ratio

2.0132

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

3.9775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5954

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.280

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.366

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmpdv aaadssss aaaeuofa aaafbvyx aaahbaus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077471

Reference Citation

The crystal structure and related material properties of YbBiAu were obtained from the Materials Project database (MP-ID: mp-1077471, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YbBiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49896943
_cell_length_b   4.49896943
_cell_length_c   9.05710418
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbBiAu
_chemical_formula_sum   'Yb2 Bi2 Au2'
_cell_volume   158.76182959
_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  0.27180753  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.77180753  1.0
  Bi  Bi2  1  0.33333300  0.66666700  0.04948268  1.0
  Bi  Bi3  1  0.66666700  0.33333300  0.54948268  1.0
  Au  Au4  1  0.33333300  0.66666700  0.40970979  1.0
  Au  Au5  1  0.66666700  0.33333300  0.90970979  1.0

Get direct link