Re2P4Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202830 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Re2P4Ru

MP-ID

mp-3202830

Elements

Sites

Density

9.8781

g/cm³

Volume

100.42

Å³

Cell a

6.2311

Cell b

6.2311

Cell c

6.0248

α Angle

66.53

β Angle

66.53

γ Angle

28.09

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.08	5.5121	100.0	(1,1,0)
16.13	5.4938	3.0	(0,0,1)
17.50	5.0680	33.5	(1,1,1)
27.22	3.2764	31.9	(1,1,-1)
29.71	3.0074	3.2	(2,2,1)
29.80	2.9985	46.5	(1,1,2)
30.66	2.9162	5.6	(1,0,0)
32.49	2.7560	42.3	(2,2,0)
33.18	2.7001	87.5	(1,0,1)
35.42	2.5340	25.5	(2,2,2)
36.42	2.4672	46.7	(1,0,-1)
37.73	2.3845	6.8	(2,1,1)
37.73	2.3845	6.8	(1,2,1)
38.56	2.3350	13.9	(2,1,0)
38.56	2.3350	13.9	(1,2,0)
42.30	2.1368	6.6	(2,2,-1)
42.36	2.1336	17.7	(1,1,-2)
42.70	2.1176	7.4	(1,0,2)
43.85	2.0646	14.3	(1,2,2)
43.85	2.0646	14.3	(2,1,2)
45.15	2.0080	3.3	(3,3,1)
45.32	2.0009	6.6	(1,1,3)
46.03	1.9717	20.5	(2,1,-1)
46.03	1.9717	20.5	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.51418

eV/atom

Energy/atom

-24.26476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2648

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.9669

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.649%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1320

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

21.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Interstitial Alloy

Matrix Element

P · 0.571

Related Tasks

Related computation task IDs (1)

aaahafxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202830

Reference Citation

The crystal structure and related material properties of Re2P4Ru were obtained from the Materials Project database (MP-ID: mp-3202830, 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_Re2P4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23106147
_cell_length_b   6.23106111
_cell_length_c   6.02484323
_cell_angle_alpha   66.53222828
_cell_angle_beta   66.53223191
_cell_angle_gamma   28.08553699
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2P4Ru
_chemical_formula_sum   'Re2 P4 Ru1'
_cell_volume   100.42099371
_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
  Re  Re0  1  0.73497669  0.73497669  0.31827276  1.0
  Re  Re1  1  0.26502331  0.26502331  0.68172724  1.0
  P  P2  1  0.91753928  0.91753928  0.43863880  1.0
  P  P3  1  0.08246072  0.08246072  0.56136120  1.0
  P  P4  1  0.65095541  0.65095541  0.01974502  1.0
  P  P5  1  0.34904459  0.34904459  0.98025498  1.0
  Ru  Ru6  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link