Pm2CuRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-863671 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pm2CuRu

MP-ID

mp-863671

Elements

Sites

Density

8.7795

g/cm³

Volume

85.99

Å³

Cell a

4.9546

Cell b

4.9544

Cell c

4.9542

α Angle

60.00

β Angle

60.00

γ Angle

59.99

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
21.97	4.0454	2.0	(1,1,1)
21.97	4.0452	2.0	(0,1,0)
21.97	4.0451	2.0	(1,0,0)
21.97	4.0450	2.0	(0,0,1)
25.42	3.5034	16.6	(1,1,0)
25.42	3.5033	16.6	(1,0,1)
25.43	3.5029	16.6	(0,1,1)
36.26	2.4773	100.0	(2,1,1)
36.26	2.4772	100.0	(1,2,1)
36.26	2.4772	100.0	(0,1,-1)
36.27	2.4771	100.0	(1,1,2)
36.27	2.4770	100.0	(1,-1,0)
36.27	2.4770	100.0	(1,0,-1)
44.81	2.0227	3.8	(2,2,2)
44.81	2.0226	3.8	(0,2,0)
44.81	2.0225	3.8	(2,0,0)
44.81	2.0225	3.8	(0,0,2)
52.22	1.7517	34.8	(2,2,0)
52.22	1.7516	34.8	(2,0,2)
52.23	1.7515	34.7	(0,2,2)
58.95	1.5668	1.8	(3,2,1)
58.95	1.5668	1.8	(2,3,1)
58.95	1.5668	1.8	(3,1,2)
58.95	1.5667	1.8	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.21794

eV/atom

Energy/atom

-24.05608

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0561

eV/atom

Volume/atom

21.50

Å³

c/a Ratio

0.9999

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

K_VRH

83.241

GPa

G_VRH

31.005

GPa

Young's Modulus E

82.742

GPa

Poisson Ratio ν

0.334

Pugh Ratio K/G

2.685

Vickers Hardness Est.

1.696

GPa

Ductility

Brittle

Anisotropy

0.002

Lame λ

62.571

GPa

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

4.1437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4721

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Pm-rich Multi-Component

Matrix Element

Pm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0020

Homogeneous Poisson ν

0.3340

Debye Temperature

316.7

Sound Velocity

2,108.4

m/s

Homogeneity

0.3340

Related Tasks

Related computation task IDs (5)

aaadnvcq aaadwnit aaaeguqq aaaetgyc aaafjbrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863671

Reference Citation

The crystal structure and related material properties of Pm2CuRu were obtained from the Materials Project database (MP-ID: mp-863671, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pm2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95460433
_cell_length_b   4.95439986
_cell_length_c   4.95419356
_cell_angle_alpha   60.00116998
_cell_angle_beta   59.99509480
_cell_angle_gamma   59.99384210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm2CuRu
_chemical_formula_sum   'Pm2 Cu1 Ru1'
_cell_volume   85.98556092
_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  0.00000084  0.99999829  -0.00000036  1.0
  Pm  Pm1  1  0.49999820  0.49999969  0.50000003  1.0
  Cu  Cu2  1  0.25000002  0.24999986  0.25000002  1.0
  Ru  Ru3  1  0.74999994  0.74999815  0.74999730  1.0

Get direct link