Pu5ReMoC7

High-Entropy Materials HEA

MP-ID: mp-3292477 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pu5ReMoC7

MP-ID

mp-3292477

Elements

Sites

Density

13.0225

g/cm³

Volume

202.26

Å³

Cell a

8.4845

Cell b

8.4845

Cell c

3.4362

α Angle

90.00

β Angle

90.00

γ Angle

125.14

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
11.75	7.5308	2.3	(1,-1,0)
12.76	6.9378	6.1	(1,0,0)
21.03	4.2242	13.8	(2,-1,0)
22.75	3.9082	2.0	(1,1,0)
23.63	3.7654	17.8	(2,-2,0)
25.93	3.4362	8.2	(0,0,1)
29.00	3.0792	44.2	(1,0,1)
31.84	2.8108	30.0	(3,-2,0)
33.03	2.7116	64.2	(3,-1,0)
33.62	2.6656	6.5	(2,-1,1)
34.76	2.5806	71.4	(1,1,1)
34.95	2.5673	44.2	(2,1,0)
35.36	2.5382	100.0	(2,-2,1)
35.77	2.5103	4.3	(3,-3,0)
38.95	2.3126	15.2	(3,0,0)
41.51	2.1756	5.8	(3,-2,1)
42.47	2.1286	5.4	(3,-1,1)
43.63	2.0745	3.4	(4,-3,0)
44.03	2.0567	5.0	(2,1,1)
46.47	1.9541	4.4	(2,2,0)
47.38	1.9186	24.5	(3,0,1)
48.34	1.8827	13.1	(4,-4,0)
50.74	1.7994	5.2	(4,-2,1)
51.46	1.7759	1.9	(4,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.24066

eV/atom

Energy/atom

-41.66173

eV/atom

Energy above Hull

0.0316

eV/atom

Uncorrected Energy

-41.6617

eV/atom

Volume/atom

14.45

Å³

c/a Ratio

0.4050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.3155

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.105380

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

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

1.3295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5818

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfint

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292477

Reference Citation

The crystal structure and related material properties of Pu5ReMoC7 were obtained from the Materials Project database (MP-ID: mp-3292477, 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_Pu5ReMoC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48448964
_cell_length_b   8.48448927
_cell_length_c   3.43616576
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.14468556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu5ReMoC7
_chemical_formula_sum   'Pu5 Re1 Mo1 C7'
_cell_volume   202.26468957
_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  0.49930739  0.50069261  0.00000000  1.0
  Pu  Pu1  1  0.06052877  0.31921203  0.50000000  1.0
  Pu  Pu2  1  0.94163798  0.67932793  0.50000000  1.0
  Pu  Pu3  1  0.68078797  0.93947123  0.50000000  1.0
  Pu  Pu4  1  0.32067207  0.05836202  0.50000000  1.0
  Re  Re5  1  0.28965825  0.71034175  0.00000000  1.0
  Mo  Mo6  1  0.71143415  0.28856585  0.00000000  1.0
  C  C7  1  0.62373402  0.37626598  0.50000000  1.0
  C  C8  1  0.37157039  0.62842961  0.50000000  1.0
  C  C9  1  0.99808618  0.00191382  0.00000000  1.0
  C  C10  1  0.17360646  0.17339368  0.00000000  1.0
  C  C11  1  0.82660632  0.82639354  0.00000000  1.0
  C  C12  1  0.00337892  0.50100786  0.00000000  1.0
  C  C13  1  0.49899214  0.99662108  0.00000000  1.0

Get direct link