Nd5Pb3Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292520 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Nd5Pb3Cl

MP-ID

mp-3292520

Elements

Sites

Density

8.5420

g/cm³

Volume

535.86

Å³

Cell a

9.4846

Cell b

9.4846

Cell c

6.8783

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
10.77	8.2139	8.3	(1,0,-1,0)
18.71	4.7423	3.8	(2,-1,-1,0)
22.78	3.9043	8.9	(2,-1,-1,1)
25.91	3.4392	25.2	(0,0,0,2)
28.13	3.1723	3.6	(1,0,-1,2)
28.76	3.1046	14.0	(3,-1,-2,0)
31.62	2.8297	61.8	(3,-1,-2,1)
31.62	2.8297	30.9	(2,1,-3,1)
32.15	2.7841	100.0	(2,-1,-1,2)
32.71	2.7380	24.0	(3,-3,0,0)
32.71	2.7380	48.0	(3,0,-3,0)
34.00	2.6368	8.7	(2,0,-2,2)
39.56	2.2781	3.2	(4,-1,-3,0)
40.23	2.2417	5.8	(4,-2,-2,1)
41.77	2.1626	29.5	(4,-1,-3,1)
42.19	2.1421	7.1	(3,0,-3,2)
43.86	2.0642	1.8	(2,-1,-1,3)
46.52	1.9522	21.3	(4,-2,-2,2)
49.42	1.8443	27.0	(3,-1,-2,3)
50.20	1.8174	11.5	(5,-2,-3,1)
50.95	1.7924	2.6	(5,-1,-4,0)
51.86	1.7631	5.4	(4,0,-4,2)
53.27	1.7196	12.9	(0,0,0,4)
55.61	1.6526	5.8	(5,-2,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.08738

eV/atom

Energy/atom

-36.87604

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.8760

eV/atom

Volume/atom

29.77

Å³

c/a Ratio

0.7252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9936

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.3320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7346

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.556

Related Tasks

Related computation task IDs (1)

aaahfipk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292520

Reference Citation

The crystal structure and related material properties of Nd5Pb3Cl were obtained from the Materials Project database (MP-ID: mp-3292520, 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_Nd5Pb3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48464244
_cell_length_b   9.48464254
_cell_length_c   6.87829474
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Pb3Cl
_chemical_formula_sum   'Nd10 Pb6 Cl2'
_cell_volume   535.86245717
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.26176861  1.00000000  0.25000000  1.0
  Nd  Nd1  1  0.73823139  0.00000000  0.75000000  1.0
  Nd  Nd2  1  1.00000000  0.26176861  0.25000000  1.0
  Nd  Nd3  1  0.00000000  0.73823139  0.75000000  1.0
  Nd  Nd4  1  0.73823139  0.73823139  0.25000000  1.0
  Nd  Nd5  1  0.26176861  0.26176861  0.75000000  1.0
  Nd  Nd6  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd7  1  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd8  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd9  1  0.33333300  0.66666700  0.50000000  1.0
  Pb  Pb10  1  0.61102532  0.00000000  0.25000000  1.0
  Pb  Pb11  1  0.38897468  1.00000000  0.75000000  1.0
  Pb  Pb12  1  0.00000000  0.61102532  0.25000000  1.0
  Pb  Pb13  1  1.00000000  0.38897468  0.75000000  1.0
  Pb  Pb14  1  0.38897468  0.38897468  0.25000000  1.0
  Pb  Pb15  1  0.61102532  0.61102532  0.75000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link