Er6Ga7Cu16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295325 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er6Ga7Cu16

MP-ID

mp-3295325

Elements

Sites

Density

9.3199

g/cm³

Volume

446.91

Å³

Cell a

8.5818

Cell b

8.5818

Cell c

8.5818

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
20.70	4.2909	5.3	(2,1,1)
24.32	3.6593	1.0	(2,2,1)
25.42	3.5035	19.9	(2,2,2)
29.44	3.0341	17.7	(2,2,0)
32.15	2.7843	15.6	(3,2,2)
33.01	2.7138	7.3	(3,2,1)
33.01	2.7138	1.5	(2,-1,1)
36.26	2.4774	23.8	(3,3,2)
36.26	2.4774	4.8	(0,3,1)
38.55	2.3357	39.5	(3,3,3)
38.55	2.3357	32.9	(3,0,0)
42.12	2.1455	100.0	(4,2,2)
42.12	2.1455	20.0	(2,-2,0)
44.15	2.0515	9.3	(4,3,2)
44.81	2.0228	13.6	(3,3,0)
47.37	1.9190	8.6	(4,3,1)
49.23	1.8508	4.1	(4,4,3)
49.23	1.8508	1.4	(1,4,0)
52.22	1.7518	3.0	(4,4,4)
52.22	1.7518	1.0	(0,4,0)
53.95	1.6995	2.5	(5,3,3)
53.95	1.6995	10.1	(5,2,2)
54.52	1.6830	1.9	(5,3,2)
56.76	1.6218	1.0	(5,4,3)

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Energy Properties

Formation Energy/atom

-0.39865

eV/atom

Energy/atom

-16.16420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1642

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

Cu · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

3.1002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2589

smaller = more stable mixing

VEC

9.276

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.196

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Cu-based Alloy

Matrix Element

Cu · 0.552

Related Tasks

Related computation task IDs (1)

aaahfmth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295325

Reference Citation

The crystal structure and related material properties of Er6Ga7Cu16 were obtained from the Materials Project database (MP-ID: mp-3295325, 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_Er6Ga7Cu16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58182870
_cell_length_b   8.58182818
_cell_length_c   8.58182894
_cell_angle_alpha   59.99999706
_cell_angle_beta   59.99999907
_cell_angle_gamma   59.99999519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Ga7Cu16
_chemical_formula_sum   'Er6 Ga7 Cu16'
_cell_volume   446.91453974
_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
  Er  Er0  1  0.71463394  0.71463394  0.28536606  1.0
  Er  Er1  1  0.28536606  0.71463394  0.28536606  1.0
  Er  Er2  1  0.71463394  0.28536606  0.28536606  1.0
  Er  Er3  1  0.28536606  0.28536606  0.71463394  1.0
  Er  Er4  1  0.71463394  0.28536606  0.71463394  1.0
  Er  Er5  1  0.28536606  0.71463394  0.71463394  1.0
  Ga  Ga6  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga7  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga8  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga9  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga10  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga11  1  0.00000000  0.50000000  0.00000000  1.0
  Ga  Ga12  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu13  1  0.87818576  0.87818576  0.36544271  1.0
  Cu  Cu14  1  0.87818576  0.36544271  0.87818576  1.0
  Cu  Cu15  1  0.36544271  0.87818576  0.87818576  1.0
  Cu  Cu16  1  0.87818576  0.87818576  0.87818576  1.0
  Cu  Cu17  1  0.12181424  0.12181424  0.63455729  1.0
  Cu  Cu18  1  0.12181424  0.63455729  0.12181424  1.0
  Cu  Cu19  1  0.63455729  0.12181424  0.12181424  1.0
  Cu  Cu20  1  0.12181424  0.12181424  0.12181424  1.0
  Cu  Cu21  1  0.67305398  0.67305398  0.98083605  1.0
  Cu  Cu22  1  0.67305398  0.98083605  0.67305398  1.0
  Cu  Cu23  1  0.98083605  0.67305398  0.67305398  1.0
  Cu  Cu24  1  0.67305398  0.67305398  0.67305398  1.0
  Cu  Cu25  1  0.32694602  0.32694602  0.01916395  1.0
  Cu  Cu26  1  0.32694602  0.01916395  0.32694602  1.0
  Cu  Cu27  1  0.01916395  0.32694602  0.32694602  1.0
  Cu  Cu28  1  0.32694602  0.32694602  0.32694602  1.0

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