Pm2CuIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-863665 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pm2CuIr

MP-ID

mp-863665

Elements

Sites

Density

10.4234

g/cm³

Volume

86.94

Å³

Cell a

4.9745

Cell b

4.9711

Cell c

4.9685

α Angle

60.01

β Angle

60.03

γ Angle

60.06

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
21.87	4.0643	16.3	(1,0,0)
21.89	4.0607	16.2	(0,1,0)
21.90	4.0581	16.2	(1,1,1)
21.91	4.0575	16.2	(0,0,1)
25.33	3.5164	1.1	(1,0,1)
25.33	3.5163	1.1	(0,1,1)
25.33	3.5159	1.1	(1,1,0)
36.09	2.4886	100.0	(1,-1,0)
36.11	2.4872	99.8	(2,1,1)
36.12	2.4870	99.8	(1,0,-1)
36.14	2.4856	99.7	(1,2,1)
36.14	2.4853	99.6	(0,1,-1)
36.16	2.4843	99.5	(1,1,2)
42.61	2.1220	3.0	(2,0,1)
42.61	2.1219	3.0	(1,-1,-1)
42.62	2.1213	3.0	(2,1,0)
42.63	2.1209	3.0	(0,2,1)
42.63	2.1209	3.0	(1,-1,1)
42.65	2.1200	3.0	(2,2,1)
42.65	2.1198	3.0	(1,2,0)
42.65	2.1198	3.0	(1,1,-1)
42.65	2.1198	3.0	(2,1,2)
42.66	2.1196	3.0	(0,1,2)
42.66	2.1192	3.0	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.52352

eV/atom

Energy/atom

-31.09537

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.0954

eV/atom

Volume/atom

21.74

Å³

c/a Ratio

0.9988

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

Pm · 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

5.4759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4721

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.701

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Pm-rich Multi-Component

Matrix Element

Pm · 0.500

Related Tasks

Related computation task IDs (5)

aaadoazb aaadworz aaaeijtz aaaetgib aaafizkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863665

Reference Citation

The crystal structure and related material properties of Pm2CuIr were obtained from the Materials Project database (MP-ID: mp-863665, 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_Pm2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97445287
_cell_length_b   4.97110091
_cell_length_c   4.96853494
_cell_angle_alpha   60.01139144
_cell_angle_beta   60.03204063
_cell_angle_gamma   60.05791080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm2CuIr
_chemical_formula_sum   'Pm2 Cu1 Ir1'
_cell_volume   86.94478423
_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  0.99989919  0.00002281  0.00005450  1.0
  Pm  Pm1  1  0.50010082  0.49997711  0.49994541  1.0
  Cu  Cu2  1  0.25000000  0.25000002  0.25000002  1.0
  Ir  Ir3  1  0.74999999  0.74999906  0.74999906  1.0

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