PuNiC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975570 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PuNiC2

MP-ID

mp-975570

Elements

Sites

Density

10.8138

g/cm³

Volume

50.17

Å³

Cell a

3.7715

Cell b

3.7715

Cell c

3.6760

α Angle

90.00

β Angle

90.00

γ Angle

106.37

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
24.21	3.6760	14.9	(0,0,1)
24.60	3.6187	45.9	(1,0,0)
29.59	3.0194	24.8	(1,-1,0)
34.79	2.5788	100.0	(1,0,1)
38.59	2.3332	26.5	(1,-1,1)
39.89	2.2601	17.5	(1,1,0)
47.21	1.9253	8.0	(1,1,1)
49.57	1.8388	17.4	(2,-1,0)
49.60	1.8380	11.1	(0,0,2)
50.44	1.8093	14.4	(2,0,0)
55.91	1.6446	13.4	(2,-1,1)
56.13	1.6387	10.8	(1,0,2)
56.71	1.6234	15.6	(2,0,1)
58.82	1.5700	7.8	(1,-1,2)
61.41	1.5097	2.1	(2,-2,0)
63.65	1.4619	4.3	(2,1,0)
65.45	1.4260	8.3	(1,1,2)
67.01	1.3965	7.7	(2,-2,1)
69.15	1.3584	13.3	(2,1,1)
72.75	1.3000	11.1	(2,-1,2)
73.44	1.2894	9.5	(2,0,2)
75.77	1.2554	2.1	(3,-1,0)
79.45	1.2062	3.8	(3,0,0)
80.92	1.1880	9.4	(3,-1,1)

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Energy Properties

Formation Energy/atom

0.02019

eV/atom

Energy/atom

-9.72482

eV/atom

Energy above Hull

0.0620

eV/atom

Uncorrected Energy

-29.8189

eV/atom

Volume/atom

12.54

Å³

c/a Ratio

0.9747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4544

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.108720

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5269

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.427

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaadmmsb aaadrlxg aaaeulmy aaaevnxm aaafiied

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975570

Reference Citation

The crystal structure and related material properties of PuNiC2 were obtained from the Materials Project database (MP-ID: mp-975570, 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…

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Raw CIF Data

# generated using pymatgen
data_PuNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77153816
_cell_length_b   3.77153816
_cell_length_c   3.67597196
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.36892830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuNiC2
_chemical_formula_sum   'Pu1 Ni1 C2'
_cell_volume   50.16943616
_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
  Pu  Pu0  1  0.99989302  0.00010698  -0.00000000  1.0
  Ni  Ni1  1  0.39086134  0.60913866  0.50000000  1.0
  C  C2  1  0.84987011  0.45562346  0.50000000  1.0
  C  C3  1  0.54437654  0.15012989  0.50000000  1.0

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