Ho2Er3Sc3Au4

High-Entropy Materials HEA

MP-ID: mp-3293971 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho2Er3Sc3Au4

MP-ID

mp-3293971

Elements

Sites

Density

10.2228

g/cm³

Volume

284.97

Å³

Cell a

4.7727

Cell b

6.9929

Cell c

8.5387

α Angle

90.36

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
10.36	8.5385	4.1	(0,0,1)
12.66	6.9928	3.1	(0,1,0)
16.33	5.4269	6.0	(0,1,-1)
16.44	5.3933	1.5	(0,1,1)
18.59	4.7727	2.2	(1,0,0)
20.81	4.2693	1.3	(0,0,2)
21.33	4.1660	2.2	(1,0,1)
22.56	3.9420	2.7	(1,1,0)
24.36	3.6541	23.5	(0,1,-2)
24.50	3.6336	15.0	(0,1,2)
24.84	3.5839	26.6	(1,1,-1)
24.91	3.5742	36.9	(1,1,1)
25.48	3.4964	5.0	(0,2,0)
27.63	3.2285	1.0	(0,2,1)
28.04	3.1820	2.5	(1,0,2)
30.82	2.9014	47.1	(1,1,-2)
30.93	2.8911	32.7	(1,1,2)
31.43	2.8462	1.4	(0,0,3)
31.72	2.8205	14.8	(1,2,0)
33.01	2.7134	24.2	(0,2,-2)
33.22	2.6967	9.8	(0,2,2)
33.41	2.6823	64.4	(1,2,-1)
33.51	2.6741	100.0	(1,2,1)
33.93	2.6420	10.0	(0,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.74409

eV/atom

Energy/atom

-34.41695

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4170

eV/atom

Volume/atom

23.75

Å³

c/a Ratio

1.7891

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

Au · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

0.8976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5948

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293971

Reference Citation

The crystal structure and related material properties of Ho2Er3Sc3Au4 were obtained from the Materials Project database (MP-ID: mp-3293971, 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_Ho2Er3Sc3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77264699
_cell_length_b   6.99289733
_cell_length_c   8.53869753
_cell_angle_alpha   90.36275197
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Er3Sc3Au4
_chemical_formula_sum   'Ho2 Er3 Sc3 Au4'
_cell_volume   284.97016251
_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
  Ho  Ho0  1  0.25000000  0.47801520  0.17293651  1.0
  Ho  Ho1  1  0.25000000  0.98820724  0.32218393  1.0
  Er  Er2  1  0.75000000  0.64509875  0.41970674  1.0
  Er  Er3  1  0.75000000  0.51784541  0.82190459  1.0
  Er  Er4  1  0.75000000  0.02164713  0.68468710  1.0
  Sc  Sc5  1  0.25000000  0.85634170  0.92524056  1.0
  Sc  Sc6  1  0.25000000  0.35565679  0.57911232  1.0
  Sc  Sc7  1  0.75000000  0.14541311  0.07683310  1.0
  Au  Au8  1  0.25000000  0.24455105  0.89550396  1.0
  Au  Au9  1  0.25000000  0.74891116  0.60754887  1.0
  Au  Au10  1  0.75000000  0.75437905  0.09347854  1.0
  Au  Au11  1  0.75000000  0.24393142  0.40086277  1.0

Get direct link