PuFeC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079380 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PuFeC2

MP-ID

mp-1079380

Elements

Sites

Density

12.5960

g/cm³

Volume

85.39

Å³

Cell a

3.4104

Cell b

3.4104

Cell c

7.3418

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.05	7.3418	10.1	(0,0,1)
24.25	3.6709	7.7	(0,0,2)
28.87	3.0930	100.0	(1,0,1)
35.94	2.4985	55.4	(1,0,2)
36.72	2.4473	30.9	(0,0,3)
37.29	2.4115	27.3	(1,1,0)
39.33	2.2911	34.1	(1,1,1)
44.98	2.0155	34.8	(1,1,2)
45.63	1.9883	1.6	(1,0,3)
53.33	1.7177	15.9	(1,1,3)
53.76	1.7052	24.1	(2,0,0)
55.31	1.6610	1.3	(2,0,1)
56.98	1.6162	22.5	(1,0,4)
59.80	1.5465	3.0	(2,0,2)
62.16	1.4933	25.8	(2,1,1)
63.72	1.4605	5.7	(1,1,4)
66.37	1.4085	19.5	(2,1,2)
66.87	1.3991	21.7	(2,0,3)
69.73	1.3487	5.4	(1,0,5)
75.86	1.2542	8.7	(1,1,5)
78.10	1.2236	3.6	(0,0,6)
79.49	1.2058	7.6	(2,2,0)
82.17	1.1730	16.2	(2,1,4)
84.59	1.1456	1.2	(2,2,2)

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Energy Properties

Formation Energy/atom

0.33338

eV/atom

Energy/atom

-10.08410

eV/atom

Energy above Hull

0.3334

eV/atom

Uncorrected Energy

-10.0841

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

2.1528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8668

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021860

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

0.8964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.717%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5342

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaadmjlv aaadsmnl aaadyinf aaaeumvx aaafwxfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079380

Reference Citation

The crystal structure and related material properties of PuFeC2 were obtained from the Materials Project database (MP-ID: mp-1079380, 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_PuFeC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41040200
_cell_length_b   3.41040200
_cell_length_c   7.34177000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuFeC2
_chemical_formula_sum   'Pu2 Fe2 C4'
_cell_volume   85.39096541
_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
  Pu  Pu0  1  0.00000000  0.50000000  0.67539000  1.0
  Pu  Pu1  1  0.50000000  0.00000000  0.32461000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  C  C4  1  0.00000000  0.50000000  0.16501500  1.0
  C  C5  1  0.50000000  0.00000000  0.83498500  1.0
  C  C6  1  0.00000000  0.50000000  0.36383300  1.0
  C  C7  1  0.50000000  0.00000000  0.63616700  1.0

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