Tb2DyEr5Au4

High-Entropy Materials HEA

MP-ID: mp-3293569 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb2DyEr5Au4

MP-ID

mp-3293569

Elements

Sites

Density

11.4330

g/cm³

Volume

305.66

Å³

Cell a

4.9086

Cell b

7.0758

Cell c

8.8006

α Angle

89.64

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
20.18	4.4002	4.6	(0,0,2)
20.72	4.2869	6.6	(1,0,1)
23.74	3.7473	3.7	(0,1,2)
23.88	3.7260	3.4	(0,1,-2)
24.24	3.6715	4.7	(1,1,1)
24.31	3.6614	5.1	(1,1,-1)
25.17	3.5378	5.9	(0,2,0)
27.11	3.2898	2.4	(0,2,1)
27.23	3.2753	2.5	(0,2,-1)
30.00	2.9786	45.0	(1,1,2)
30.11	2.9678	46.3	(1,1,-2)
31.16	2.8701	38.0	(1,2,0)
32.37	2.7658	15.2	(0,2,2)
32.58	2.7487	14.5	(0,2,-2)
32.77	2.7328	63.2	(1,2,1)
32.87	2.7245	66.1	(1,2,-1)
32.98	2.7159	11.2	(0,1,3)
33.13	2.7038	10.7	(0,1,-3)
35.66	2.5181	100.0	(1,0,3)
36.61	2.4543	86.5	(2,0,0)
37.32	2.4096	2.9	(1,2,2)
37.50	2.3983	3.0	(1,2,-2)
37.86	2.3764	2.7	(1,1,3)
37.99	2.3683	3.0	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.74349

eV/atom

Energy/atom

-39.61030

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.6103

eV/atom

Volume/atom

25.47

Å³

c/a Ratio

1.7929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0153

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.417

Element Family

Lanthanide

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6324

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293569

Reference Citation

The crystal structure and related material properties of Tb2DyEr5Au4 were obtained from the Materials Project database (MP-ID: mp-3293569, 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_Tb2DyEr5Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90863544
_cell_length_b   7.07580747
_cell_length_c   8.80059661
_cell_angle_alpha   89.63596263
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2DyEr5Au4
_chemical_formula_sum   'Tb2 Dy1 Er5 Au4'
_cell_volume   305.66107415
_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  0.98667744  0.32365929  1.0
  Tb  Tb1  1  0.75000000  0.01316533  0.67561244  1.0
  Dy  Dy2  1  0.75000000  0.51415314  0.82409309  1.0
  Er  Er3  1  0.25000000  0.85297893  0.91937118  1.0
  Er  Er4  1  0.25000000  0.35259839  0.58121386  1.0
  Er  Er5  1  0.75000000  0.14733923  0.08084248  1.0
  Er  Er6  1  0.75000000  0.64692852  0.41778258  1.0
  Er  Er7  1  0.25000000  0.48568482  0.17573354  1.0
  Au  Au8  1  0.25000000  0.25619277  0.90492820  1.0
  Au  Au9  1  0.25000000  0.75347997  0.59854335  1.0
  Au  Au10  1  0.75000000  0.74414563  0.09706356  1.0
  Au  Au11  1  0.75000000  0.24665882  0.40115544  1.0

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