TbDy4Sc3Au4

High-Entropy Materials HEA

MP-ID: mp-3294830 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TbDy4Sc3Au4

MP-ID

mp-3294830

Elements

Sites

Density

9.8903

g/cm³

Volume

290.74

Å³

Cell a

4.8055

Cell b

7.0620

Cell c

8.5674

α Angle

90.53

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
10.33	8.5671	3.5	(0,0,1)
12.53	7.0617	2.5	(0,1,0)
16.19	5.4740	4.8	(0,1,-1)
16.34	5.4246	1.4	(0,1,1)
18.46	4.8055	2.0	(1,0,0)
20.74	4.2835	1.4	(0,0,2)
21.20	4.1912	2.2	(1,0,1)
22.38	3.9729	2.7	(1,1,0)
24.20	3.6775	23.5	(0,1,-2)
24.40	3.6475	15.9	(0,1,2)
24.65	3.6114	28.0	(1,1,-1)
24.75	3.5971	38.3	(1,1,1)
25.22	3.5309	5.7	(0,2,0)
27.23	3.2751	1.0	(0,2,-1)
27.90	3.1976	2.6	(1,0,2)
30.61	2.9205	48.4	(1,1,-2)
30.77	2.9054	32.7	(1,1,2)
31.32	2.8557	1.6	(0,0,3)
31.44	2.8454	13.4	(1,2,0)
32.72	2.7370	24.8	(0,2,-2)
33.03	2.7123	9.0	(0,2,2)
33.10	2.7064	64.0	(1,2,-1)
33.25	2.6944	100.0	(1,2,1)
33.75	2.6560	9.3	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.73345

eV/atom

Energy/atom

-33.70753

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7075

eV/atom

Volume/atom

24.23

Å³

c/a Ratio

1.7828

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 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

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.8274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6088

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294830

Reference Citation

The crystal structure and related material properties of TbDy4Sc3Au4 were obtained from the Materials Project database (MP-ID: mp-3294830, 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_TbDy4Sc3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80553639
_cell_length_b   7.06199287
_cell_length_c   8.56744232
_cell_angle_alpha   90.52883752
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy4Sc3Au4
_chemical_formula_sum   'Tb1 Dy4 Sc3 Au4'
_cell_volume   290.73802437
_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
  Tb  Tb0  1  0.25000000  0.47708578  0.17213097  1.0
  Dy  Dy1  1  0.75000000  0.64523907  0.41743771  1.0
  Dy  Dy2  1  0.25000000  0.98980855  0.32385329  1.0
  Dy  Dy3  1  0.75000000  0.51802034  0.82171146  1.0
  Dy  Dy4  1  0.75000000  0.02152073  0.68502947  1.0
  Sc  Sc5  1  0.25000000  0.85744745  0.92602854  1.0
  Sc  Sc6  1  0.25000000  0.35646714  0.57990801  1.0
  Sc  Sc7  1  0.75000000  0.14476934  0.07729118  1.0
  Au  Au8  1  0.25000000  0.24192265  0.89539349  1.0
  Au  Au9  1  0.25000000  0.74683894  0.60936744  1.0
  Au  Au10  1  0.75000000  0.75737704  0.09069690  1.0
  Au  Au11  1  0.75000000  0.24350197  0.40115255  1.0

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