Pa2Ni2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253017 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Pa2Ni2Pb

MP-ID

mp-3253017

Elements

Sites

Density

12.9022

g/cm³

Volume

101.24

Å³

Cell a

7.4274

Cell b

7.4274

Cell c

3.3037

α Angle

90.00

β Angle

90.00

γ Angle

146.25

Space Group

Cmmm

Point Group

mmm

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
25.06	3.5538	5.4	(2,-2,0)
26.99	3.3037	2.2	(0,0,1)
27.98	3.1890	78.1	(2,-1,0)
29.82	2.9959	9.3	(1,-1,1)
34.79	2.5789	100.0	(1,0,1)
37.16	2.4197	66.6	(2,-2,1)
37.91	2.3735	29.9	(3,-2,0)
37.98	2.3692	17.2	(3,-3,0)
39.27	2.2945	22.8	(2,-1,1)
41.91	2.1558	33.3	(1,1,0)
47.15	1.9276	6.7	(3,-2,1)
49.45	1.8432	1.8	(3,-1,0)
49.62	1.8372	4.2	(4,-3,0)
49.62	1.8372	4.2	(3,-4,0)
51.42	1.7769	5.4	(4,-4,0)
52.28	1.7499	4.3	(2,0,1)
55.64	1.6519	14.6	(0,0,2)
57.23	1.6096	39.0	(3,-1,1)
57.39	1.6056	13.2	(4,-3,1)
57.39	1.6056	13.2	(3,-4,1)
57.83	1.5945	10.4	(4,-2,0)
59.03	1.5649	1.6	(4,-4,1)
62.64	1.4831	3.3	(5,-4,0)
63.42	1.4668	17.0	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.34537

eV/atom

Energy/atom

-47.13749

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.1375

eV/atom

Volume/atom

20.25

Å³

c/a Ratio

0.4448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8726

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 0.400

Element Family

Actinide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.1746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.037%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3100

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Pa-rich Multi-Component

Matrix Element

Pa · 0.400

Related Tasks

Related computation task IDs (1)

aaahdceb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253017

Reference Citation

The crystal structure and related material properties of Pa2Ni2Pb were obtained from the Materials Project database (MP-ID: mp-3253017, 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_Pa2Ni2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42739747
_cell_length_b   7.42739712
_cell_length_c   3.30372798
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.25383576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2Ni2Pb
_chemical_formula_sum   'Pa2 Ni2 Pb1'
_cell_volume   101.24487382
_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  0.64115460  0.35884540  0.50000000  1.0
  Pa  Pa1  1  0.35884540  0.64115460  0.50000000  1.0
  Ni  Ni2  1  0.79797009  0.20202991  0.00000000  1.0
  Ni  Ni3  1  0.20202991  0.79797009  0.00000000  1.0
  Pb  Pb4  1  0.00000000  0.00000000  0.00000000  1.0

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