ZrPRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1178620 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrPRu

MP-ID

mp-1178620

Elements

Sites

Density

8.1106

g/cm³

Volume

137.13

Å³

Cell a

6.4544

Cell b

6.4544

Cell c

3.8011

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.85	5.5897	5.2	(1,-1,0,0)
15.86	5.5896	5.2	(0,1,-1,0)
15.86	5.5896	5.2	(1,0,-1,0)
23.40	3.8011	4.3	(0,0,0,1)
27.64	3.2272	10.5	(1,-2,1,0)
27.64	3.2272	10.5	(2,-1,-1,0)
27.64	3.2272	10.5	(1,1,-2,0)
28.40	3.1432	18.5	(1,-1,0,1)
28.40	3.1432	18.5	(0,1,-1,1)
28.40	3.1432	18.5	(1,0,-1,1)
32.02	2.7948	3.4	(2,-2,0,0)
32.02	2.7948	3.4	(0,2,-2,0)
32.02	2.7948	3.4	(2,0,-2,0)
36.52	2.4601	50.0	(1,-2,1,1)
36.52	2.4601	50.0	(1,-2,1,-1)
36.52	2.4601	50.0	(2,-1,-1,1)
36.52	2.4601	50.0	(2,-1,-1,-1)
36.52	2.4601	100.0	(1,1,-2,1)
40.04	2.2517	65.3	(2,-2,0,1)
40.04	2.2517	65.3	(0,2,-2,1)
40.04	2.2517	32.7	(2,0,-2,1)
40.04	2.2517	32.7	(2,0,-2,-1)
42.80	2.1127	30.4	(2,-3,1,0)
42.80	2.1127	30.4	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-1.10501

eV/atom

Energy/atom

-8.85087

eV/atom

Energy above Hull

0.0163

eV/atom

Uncorrected Energy

-20.2533

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

0.5889

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.162%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4078

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.049

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.584

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmsak aaadsrsw aaaeutdp aaafdhab aaagbgih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1178620

Reference Citation

The crystal structure and related material properties of ZrPRu were obtained from the Materials Project database (MP-ID: mp-1178620, 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_ZrPRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45437675
_cell_length_b   6.45438533
_cell_length_c   3.80104855
_cell_angle_alpha   90.00000124
_cell_angle_beta   89.99999395
_cell_angle_gamma   120.00046085
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPRu
_chemical_formula_sum   'Zr3 P3 Ru3'
_cell_volume   137.13276514
_cell_formula_units_Z   3
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
  Zr  Zr0  1  0.41591515  0.41591479  0.49999991  1.0
  Zr  Zr1  1  0.58410908  0.99998941  0.49999997  1.0
  Zr  Zr2  1  0.99998993  0.58410947  0.50000004  1.0
  P  P3  1  0.66666937  0.33333923  0.00000002  1.0
  P  P4  1  0.33333952  0.66666839  0.00000002  1.0
  P  P5  1  0.99999199  0.99999089  0.50000001  1.0
  Ru  Ru6  1  0.75559660  0.75559752  -0.00000002  1.0
  Ru  Ru7  1  0.24439352  0.99999571  0.00000006  1.0
  Ru  Ru8  1  0.99999483  0.24439458  -0.00000000  1.0

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