NdPu4W2C7

High-Entropy Materials HEA

MP-ID: mp-3295125 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdPu4W2C7

MP-ID

mp-3295125

Elements

Sites

Density

12.4815

g/cm³

Volume

209.14

Å³

Cell a

8.6102

Cell b

8.6102

Cell c

3.4354

α Angle

90.00

β Angle

90.00

γ Angle

124.80

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
11.60	7.6304	21.4	(1,-1,0,0)
20.71	4.2893	3.7	(2,-1,-1,0)
22.29	3.9892	3.0	(1,1,-2,0)
23.32	3.8152	19.0	(2,-2,0,0)
25.19	3.5352	1.4	(2,0,-2,0)
25.94	3.4354	8.7	(0,0,0,1)
28.89	3.0900	29.6	(1,0,-1,1)
31.38	2.8507	27.1	(3,-2,-1,0)
32.47	2.7572	68.3	(3,-1,-2,0)
33.42	2.6814	14.2	(2,-1,-1,1)
34.23	2.6200	37.4	(2,1,-3,0)
34.45	2.6031	75.8	(1,1,-2,1)
35.15	2.5529	100.0	(2,-2,0,1)
35.29	2.5435	2.2	(3,-3,0,0)
36.47	2.4637	4.5	(2,0,-2,1)
38.19	2.3568	22.9	(3,0,-3,0)
41.15	2.1938	5.2	(3,-2,-1,1)
42.02	2.1503	6.7	(3,-1,-2,1)
43.01	2.1030	8.0	(4,-3,-1,0)
43.44	2.0833	7.0	(2,1,-3,1)
45.47	1.9946	5.7	(2,2,-4,0)
46.74	1.9434	17.3	(3,0,-3,1)
47.09	1.9297	1.1	(3,1,-4,0)
47.67	1.9076	12.1	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

-0.32940

eV/atom

Energy/atom

-39.41581

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4158

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

0.3990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.3044

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.092300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.9097

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6060

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.888

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295125

Reference Citation

The crystal structure and related material properties of NdPu4W2C7 were obtained from the Materials Project database (MP-ID: mp-3295125, 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_NdPu4W2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61023206
_cell_length_b   8.61023206
_cell_length_c   3.43539890
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.79907222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPu4W2C7
_chemical_formula_sum   'Nd1 Pu4 W2 C7'
_cell_volume   209.13843407
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.00000000  1.0
  Pu  Pu1  1  0.06104149  0.32372510  0.50000000  1.0
  Pu  Pu2  1  0.93895851  0.67627490  0.50000000  1.0
  Pu  Pu3  1  0.67627490  0.93895851  0.50000000  1.0
  Pu  Pu4  1  0.32372510  0.06104149  0.50000000  1.0
  W  W5  1  0.71500818  0.28499182  0.00000000  1.0
  W  W6  1  0.28499182  0.71500818  0.00000000  1.0
  C  C7  1  0.63171507  0.36828493  0.50000000  1.0
  C  C8  1  0.36828493  0.63171507  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.16876236  0.16876236  0.00000000  1.0
  C  C11  1  0.83123764  0.83123764  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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