PaAl7Cu5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295448 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PaAl7Cu5

MP-ID

mp-3295448

Elements

Sites

Density

6.4349

g/cm³

Volume

190.35

Å³

Cell a

5.0187

Cell b

6.6503

Cell c

6.6503

α Angle

97.66

β Angle

112.17

γ Angle

67.83

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.38	6.1584	100.0	(0,1,0)
20.40	4.3542	23.0	(1,1,0)
20.45	4.3426	20.5	(1,1,-1)
20.45	4.3426	20.5	(1,0,0)
20.50	4.3317	2.0	(0,1,-1)
28.96	3.0831	36.5	(1,2,0)
28.96	3.0831	12.2	(1,-1,-1)
29.00	3.0792	29.0	(0,0,2)
29.00	3.0792	29.0	(0,2,0)
29.08	3.0709	51.8	(1,2,-1)
29.08	3.0709	17.3	(1,-1,0)
32.37	2.7659	21.2	(0,2,1)
32.65	2.7425	18.8	(0,2,-1)
35.58	2.5230	23.3	(1,2,1)
35.78	2.5093	6.6	(2,1,-1)
35.88	2.5030	16.0	(1,2,-2)
35.88	2.5030	16.0	(1,-1,1)
38.75	2.3238	9.8	(2,2,-1)
38.75	2.3238	9.8	(2,1,0)
41.24	2.1890	42.7	(0,2,2)
41.42	2.1802	15.6	(1,0,-3)
41.42	2.1802	46.7	(1,1,2)
41.48	2.1771	71.2	(2,2,0)
41.56	2.1729	38.6	(1,3,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.29191

eV/atom

Energy/atom

-14.00073

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0007

eV/atom

Volume/atom

14.64

Å³

c/a Ratio

1.3251

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6874

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.538

Element Family

PostTransition-Noble

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8981

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4671

J/mol·K

Ω Parameter

10.5154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1505

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.828

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8175

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Al-based Alloy

Matrix Element

Al · 0.538

Related Tasks

Related computation task IDs (1)

aaahfmya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295448

Reference Citation

The crystal structure and related material properties of PaAl7Cu5 were obtained from the Materials Project database (MP-ID: mp-3295448, 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_PaAl7Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01868638
_cell_length_b   6.65032024
_cell_length_c   6.65032127
_cell_angle_alpha   97.65839409
_cell_angle_beta   112.16819289
_cell_angle_gamma   67.83180440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaAl7Cu5
_chemical_formula_sum   'Pa1 Al7 Cu5'
_cell_volume   190.34783018
_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  0.99969393  0.00030607  0.99969393  1.0
  Al  Al1  1  0.65025755  0.34974245  0.65025755  1.0
  Al  Al2  1  0.34621613  0.65378387  0.34621613  1.0
  Al  Al3  1  0.99272207  0.35580095  0.34124409  1.0
  Al  Al4  1  0.99272207  0.65875591  0.64419905  1.0
  Al  Al5  1  0.27579592  0.22420408  0.77579592  1.0
  Al  Al6  1  0.50587294  0.78394865  0.79569553  1.0
  Al  Al7  1  0.50587294  0.20430447  0.21605135  1.0
  Cu  Cu8  1  0.50001383  0.00003742  0.50295118  1.0
  Cu  Cu9  1  0.00289994  0.00003742  0.50295118  1.0
  Cu  Cu10  1  0.50001383  0.49704882  0.99996258  1.0
  Cu  Cu11  1  0.00289994  0.49704882  0.99996258  1.0
  Cu  Cu12  1  0.72501992  0.77498008  0.22501992  1.0

Get direct link