PaCu2Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-864717 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PaCu2Sn

MP-ID

mp-864717

Elements

Sites

Density

10.8350

g/cm³

Volume

73.08

Å³

Cell a

4.6928

Cell b

4.6928

Cell c

4.6928

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 13)

2θ	d (Å)	I	hkl
23.21	3.8317	10.8	(1,1,1)
26.87	3.3183	22.7	(1,1,0)
38.36	2.3464	100.0	(2,1,1)
45.32	2.0010	5.8	(2,2,1)
47.46	1.9158	7.1	(2,2,2)
55.37	1.6592	17.2	(2,2,0)
60.84	1.5226	2.5	(3,2,2)
62.60	1.4840	10.0	(3,2,1)
69.37	1.3547	35.0	(3,3,2)
74.25	1.2772	1.8	(3,3,3)
82.16	1.1732	11.2	(4,2,2)
86.82	1.1218	1.8	(4,3,2)
88.37	1.1061	5.7	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.11853

eV/atom

Energy/atom

-30.94248

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9425

eV/atom

Volume/atom

18.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

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

2.7349

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1835

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.000

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

Related Tasks

Related computation task IDs (5)

aaachvka aaadwjjw aaaehexd aaaetdgu aaafsmpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864717

Reference Citation

The crystal structure and related material properties of PaCu2Sn were obtained from the Materials Project database (MP-ID: mp-864717, 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_PaCu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69283258
_cell_length_b   4.69283258
_cell_length_c   4.69283258
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaCu2Sn
_chemical_formula_sum   'Pa1 Cu2 Sn1'
_cell_volume   73.07859419
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.75000000  0.75000000  0.75000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.50000000  1.0

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