YPu4Re2C7

High-Entropy Materials HEA

MP-ID: mp-3294501 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YPu4Re2C7

MP-ID

mp-3294501

Elements

Sites

Density

12.6294

g/cm³

Volume

200.04

Å³

Cell a

8.4277

Cell b

8.4277

Cell c

3.4395

α Angle

90.00

β Angle

90.00

γ Angle

125.03

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
11.84	7.4764	30.0	(1,-1,0)
12.83	6.9010	2.1	(1,0,0)
21.17	4.1967	1.0	(2,-1,0)
22.86	3.8895	4.5	(1,1,0)
23.80	3.7382	27.2	(2,-2,0)
25.82	3.4505	1.9	(0,2,0)
25.82	3.4505	1.9	(2,0,0)
25.90	3.4395	12.4	(0,0,1)
28.57	3.1247	2.8	(1,-1,1)
29.01	3.0783	27.6	(1,0,1)
32.06	2.7914	27.3	(3,-2,0)
33.24	2.6952	30.7	(1,-3,0)
33.24	2.6952	30.7	(3,-1,0)
33.69	2.6602	23.4	(2,-1,1)
34.82	2.5766	74.6	(1,1,1)
35.12	2.5549	36.5	(2,1,0)
35.47	2.5311	100.0	(2,-2,1)
36.04	2.4922	1.4	(3,-3,0)
36.90	2.4360	7.1	(2,0,1)
39.16	2.3003	14.6	(0,3,0)
39.16	2.3003	14.6	(3,0,0)
41.67	2.1674	3.8	(3,-2,1)
42.62	2.1215	10.4	(3,-1,1)
43.96	2.0599	5.3	(3,-4,0)

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Energy Properties

Formation Energy/atom

-0.36260

eV/atom

Energy/atom

-38.94767

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9477

eV/atom

Volume/atom

14.29

Å³

c/a Ratio

0.4081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.2297

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.096130

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

0.7949

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5867

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.231

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294501

Reference Citation

The crystal structure and related material properties of YPu4Re2C7 were obtained from the Materials Project database (MP-ID: mp-3294501, 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_YPu4Re2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42766484
_cell_length_b   8.42766534
_cell_length_c   3.43945191
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.02985543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPu4Re2C7
_chemical_formula_sum   'Y1 Pu4 Re2 C7'
_cell_volume   200.03673341
_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
  Y  Y0  1  0.50000000  0.50000000  0.00000000  1.0
  Pu  Pu1  1  0.06062746  0.32062178  0.50000000  1.0
  Pu  Pu2  1  0.93937254  0.67937822  0.50000000  1.0
  Pu  Pu3  1  0.67937822  0.93937254  0.50000000  1.0
  Pu  Pu4  1  0.32062178  0.06062746  0.50000000  1.0
  Re  Re5  1  0.71203886  0.28796114  0.00000000  1.0
  Re  Re6  1  0.28796114  0.71203886  0.00000000  1.0
  C  C7  1  0.62716533  0.37283467  0.50000000  1.0
  C  C8  1  0.37283467  0.62716533  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.17470921  0.17470921  0.00000000  1.0
  C  C11  1  0.82529079  0.82529079  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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