PmInCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862916 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmInCu2

MP-ID

mp-862916

Elements

Sites

Density

8.5504

g/cm³

Volume

75.14

Å³

Cell a

4.7357

Cell b

4.7386

Cell c

4.7361

α Angle

60.05

β Angle

59.98

γ Angle

59.96

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
22.99	3.8693	2.0	(0,1,0)
22.99	3.8681	1.9	(0,0,1)
22.99	3.8678	1.9	(1,1,1)
23.02	3.8643	2.1	(1,0,0)
26.60	3.3513	24.5	(1,1,0)
26.61	3.3494	24.5	(1,0,1)
26.63	3.3470	24.4	(0,1,1)
37.96	2.3703	100.0	(0,1,-1)
37.98	2.3693	99.9	(1,2,1)
38.00	2.3681	99.7	(1,1,2)
38.00	2.3678	99.7	(2,1,1)
38.01	2.3672	99.6	(1,0,-1)
38.01	2.3670	99.6	(1,-1,0)
46.97	1.9347	5.4	(0,2,0)
46.98	1.9341	5.4	(0,0,2)
46.99	1.9339	5.4	(2,2,2)
47.03	1.9322	5.4	(2,0,0)
54.78	1.6757	33.5	(2,2,0)
54.82	1.6747	33.4	(2,0,2)
54.86	1.6735	33.3	(0,2,2)
61.89	1.4992	2.5	(1,2,-1)
61.90	1.4989	2.5	(2,3,1)
61.91	1.4987	2.5	(1,-1,2)
61.95	1.4980	2.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.34793

eV/atom

Energy/atom

-18.80113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8011

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

1.0001

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

Cu · 0.500

Element Family

3d-TM

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

4.8826

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3199

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (5)

aaachupb aaadunvj aaaembho aaaetcyp aaafczdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862916

Reference Citation

The crystal structure and related material properties of PmInCu2 were obtained from the Materials Project database (MP-ID: mp-862916, 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_PmInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73566359
_cell_length_b   4.73855820
_cell_length_c   4.73613879
_cell_angle_alpha   60.04530488
_cell_angle_beta   59.97809667
_cell_angle_gamma   59.95782166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmInCu2
_chemical_formula_sum   'Pm1 In1 Cu2'
_cell_volume   75.14053716
_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
  Pm  Pm0  1  0.75004210  0.75000342  0.74997469  1.0
  In  In1  1  0.24998115  0.24997367  0.25003579  1.0
  Cu  Cu2  1  0.50132131  0.49988280  0.49965117  1.0
  Cu  Cu3  1  0.99865444  0.00013910  0.00033735  1.0

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