PaAlCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973910 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PaAlCu2

MP-ID

mp-973910

Elements

Sites

Density

9.4519

g/cm³

Volume

67.66

Å³

Cell a

4.5738

Cell b

4.5738

Cell c

4.5738

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
23.83	3.7345	50.0	(1,0,0)
23.83	3.7345	100.0	(1,1,1)
23.83	3.7345	50.0	(0,0,1)
27.58	3.2342	11.4	(0,1,1)
27.58	3.2342	11.4	(1,0,1)
27.58	3.2342	11.4	(1,1,0)
39.40	2.2869	54.2	(1,-1,0)
39.40	2.2869	54.2	(1,2,1)
39.40	2.2869	54.2	(2,1,1)
39.40	2.2869	54.2	(1,1,2)
39.40	2.2869	54.2	(1,0,-1)
39.40	2.2869	54.2	(0,1,-1)
46.57	1.9503	8.9	(0,2,1)
46.57	1.9503	8.9	(1,-1,-1)
46.57	1.9503	17.8	(2,0,1)
46.57	1.9503	26.7	(2,1,2)
46.57	1.9503	17.8	(2,2,1)
46.57	1.9503	17.8	(1,2,0)
46.57	1.9503	8.9	(1,1,-1)
48.77	1.8672	2.7	(2,0,0)
48.77	1.8672	5.4	(2,2,2)
48.77	1.8672	2.7	(0,0,2)
56.94	1.6171	18.3	(0,2,2)
56.94	1.6171	18.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.15389

eV/atom

Energy/atom

-26.47432

eV/atom

Energy above Hull

0.0935

eV/atom

Uncorrected Energy

-26.4743

eV/atom

Volume/atom

16.91

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

112.124

GPa

G_VRH

27.647

GPa

Young's Modulus E

76.642

GPa

Poisson Ratio ν

0.386

Pugh Ratio K/G

4.056

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.808

Lame λ

93.693

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

23.7306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1768

smaller = more stable mixing

VEC

8.333

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

0.571

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8080

Homogeneous Poisson ν

0.3860

Debye Temperature

304.1

Sound Velocity

1,932.4

m/s

Homogeneity

0.3860

Related Tasks

Related computation task IDs (5)

aaadnxby aaadwopn aaaehlkk aaaetfbs aaafsobd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973910

Reference Citation

The crystal structure and related material properties of PaAlCu2 were obtained from the Materials Project database (MP-ID: mp-973910, 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

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Raw CIF Data

# generated using pymatgen
data_PaAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57379078
_cell_length_b   4.57379149
_cell_length_c   4.57379006
_cell_angle_alpha   59.99993766
_cell_angle_beta   59.99997402
_cell_angle_gamma   60.00004679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaAlCu2
_chemical_formula_sum   'Pa1 Al1 Cu2'
_cell_volume   67.65715767
_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
  Pa  Pa0  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al1  1  0.24999900  0.24999900  0.24999900  1.0
  Cu  Cu2  1  0.50000100  0.50000100  0.50000100  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0

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