Ho3Er(GaCu)4

High-Entropy Materials HEA

MP-ID: mp-3294820 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho3Er(GaCu)4

MP-ID

mp-3294820

Elements

Sites

Density

9.0151

g/cm³

Volume

220.14

Å³

Cell a

4.3082

Cell b

6.9342

Cell c

7.3688

α Angle

90.02

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
23.93	3.7192	42.7	(1,0,1)
24.16	3.6844	16.2	(0,0,2)
25.69	3.4671	4.7	(0,2,0)
34.54	2.5966	26.7	(1,1,-2)
34.55	2.5962	26.6	(1,1,2)
35.39	2.5362	100.0	(1,2,-1)
35.40	2.5359	100.0	(1,2,1)
35.55	2.5253	43.2	(0,2,-2)
35.56	2.5246	43.1	(0,2,2)
38.89	2.3155	8.5	(0,1,-3)
38.90	2.3151	8.5	(0,1,3)
40.92	2.2056	12.5	(0,3,-1)
40.92	2.2053	12.5	(0,3,1)
41.94	2.1541	61.4	(2,0,0)
42.36	2.1338	92.3	(1,0,3)
48.98	1.8596	5.1	(2,0,2)
49.84	1.8297	1.8	(2,2,0)
52.81	1.7336	15.0	(0,4,0)
54.51	1.6835	3.3	(0,3,-3)
54.52	1.6831	3.4	(0,3,3)
55.87	1.6456	5.0	(1,1,-4)
55.88	1.6454	5.0	(1,1,4)
56.12	1.6389	23.0	(2,2,-2)
56.13	1.6387	23.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.58843

eV/atom

Energy/atom

-19.06575

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0658

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

1.7104

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

Ga · 0.333

Element Family

PostTransition-Noble

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

4.5601

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.181%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2958

smaller = more stable mixing

VEC

8.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294820

Reference Citation

The crystal structure and related material properties of Ho3Er(GaCu)4 were obtained from the Materials Project database (MP-ID: mp-3294820, 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_Ho3Er(GaCu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30821588
_cell_length_b   6.93420701
_cell_length_c   7.36884442
_cell_angle_alpha   90.01567650
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Er(GaCu)4
_chemical_formula_sum   'Ho3 Er1 Ga4 Cu4'
_cell_volume   220.13729749
_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  0.99389031  0.28631880  1.0
  Ho  Ho1  1  0.25000000  0.49391695  0.21315534  1.0
  Ho  Ho2  1  0.75000000  0.00613747  0.71394981  1.0
  Er  Er3  1  0.75000000  0.50616175  0.78576800  1.0
  Ga  Ga4  1  0.25000000  0.30076981  0.58614310  1.0
  Ga  Ga5  1  0.25000000  0.79953578  0.91403426  1.0
  Ga  Ga6  1  0.75000000  0.69958362  0.41451938  1.0
  Ga  Ga7  1  0.75000000  0.20032003  0.08579565  1.0
  Cu  Cu8  1  0.25000000  0.20441272  0.91730746  1.0
  Cu  Cu9  1  0.25000000  0.70339627  0.58302100  1.0
  Cu  Cu10  1  0.75000000  0.79560245  0.08236894  1.0
  Cu  Cu11  1  0.75000000  0.29627183  0.41762024  1.0

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