PmAlCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862838 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmAlCu2

MP-ID

mp-862838

Elements

Sites

Density

7.1291

g/cm³

Volume

69.66

Å³

Cell a

4.6185

Cell b

4.6185

Cell c

4.6185

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 10)

2θ	d (Å)	I	hkl
23.59	3.7710	35.9	(1,1,1)
27.31	3.2658	1.6	(1,1,0)
39.00	2.3093	100.0	(2,1,1)
46.09	1.9693	18.5	(2,2,1)
56.34	1.6329	16.6	(2,2,0)
61.93	1.4984	7.7	(3,2,2)
70.65	1.3333	32.7	(3,3,2)
75.66	1.2570	5.7	(3,3,3)
83.78	1.1546	10.2	(4,2,2)
88.58	1.1040	6.0	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.31004

eV/atom

Energy/atom

-14.80161

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8016

eV/atom

Volume/atom

17.42

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

K_VRH

86.005

GPa

G_VRH

12.642

GPa

Young's Modulus E

36.155

GPa

Poisson Ratio ν

0.430

Pugh Ratio K/G

6.803

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.931

Lame λ

77.577

GPa

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

21.7078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3147

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.9310

Homogeneous Poisson ν

0.4300

Debye Temperature

216.8

Sound Velocity

1,513.6

m/s

Homogeneity

0.4300

Related Tasks

Related computation task IDs (5)

aaachuat aaadwkaq aaaehcyf aaaetivt aaafcxby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862838

Reference Citation

The crystal structure and related material properties of PmAlCu2 were obtained from the Materials Project database (MP-ID: mp-862838, 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_PmAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61851028
_cell_length_b   4.61851028
_cell_length_c   4.61851028
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmAlCu2
_chemical_formula_sum   'Pm1 Al1 Cu2'
_cell_volume   69.66116718
_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  0.75000000  0.75000000  0.75000000  1.0
  Al  Al1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  -0.00000000  0.00000000  1.0

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