Er2CuPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862940 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er2CuPt

MP-ID

mp-862940

Elements

Sites

Density

12.3192

g/cm³

Volume

79.95

Å³

Cell a

4.8356

Cell b

4.8356

Cell c

4.8356

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

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
22.52	3.9482	15.0	(1,0,0)
22.52	3.9482	5.0	(1,1,1)
26.06	3.4193	2.3	(1,1,0)
26.06	3.4193	1.2	(1,0,1)
37.19	2.4178	100.0	(1,0,-1)
37.19	2.4178	100.0	(2,1,1)
43.91	2.0619	1.8	(1,1,-1)
43.91	2.0619	3.7	(2,1,0)
43.91	2.0619	1.8	(2,0,1)
43.91	2.0619	1.8	(2,2,1)
53.61	1.7096	23.3	(2,2,0)
53.61	1.7096	11.7	(2,0,2)
58.86	1.5689	2.4	(2,0,-1)
58.86	1.5689	1.2	(3,1,1)
67.05	1.3959	11.9	(2,-1,-1)
67.05	1.3959	5.9	(1,-2,1)
67.05	1.3959	23.7	(3,1,0)
67.05	1.3959	11.9	(3,0,1)
67.05	1.3959	11.9	(3,3,2)
67.05	1.3959	5.9	(3,2,3)
79.24	1.2089	3.7	(2,0,-2)
79.24	1.2089	7.4	(2,-2,0)
79.24	1.2089	3.7	(2,4,2)
79.24	1.2089	7.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.86027

eV/atom

Energy/atom

-33.40662

eV/atom

Energy above Hull

0.0132

eV/atom

Uncorrected Energy

-33.4066

eV/atom

Volume/atom

19.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.3631

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4457

smaller = more stable mixing

VEC

11.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.500

Family

Er-rich Multi-Component

Matrix Element

Er · 0.500

Related Tasks

Related computation task IDs (5)

aaachumh aaadtkbu aaaemkxh aaaetdkz aaafizji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862940

Reference Citation

The crystal structure and related material properties of Er2CuPt were obtained from the Materials Project database (MP-ID: mp-862940, 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_Er2CuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83555182
_cell_length_b   4.83555223
_cell_length_c   4.83555175
_cell_angle_alpha   60.00064819
_cell_angle_beta   60.00065700
_cell_angle_gamma   60.00064752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2CuPt
_chemical_formula_sum   'Er2 Cu1 Pt1'
_cell_volume   79.95204306
_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  -0.00000005  -0.00000005  -0.00000006  1.0
  Er  Er1  1  0.49999920  0.49999921  0.49999923  1.0
  Cu  Cu2  1  0.25000091  0.25000093  0.25000091  1.0
  Pt  Pt3  1  0.74999994  0.74999992  0.74999992  1.0

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