HfZr2B2Ru5

High-Entropy Materials HEA

MP-ID: mp-3294804 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

HfZr2B2Ru5

MP-ID

mp-3294804

Elements

Sites

Density

10.5007

g/cm³

Volume

280.82

Å³

Cell a

9.4929

Cell b

9.4929

Cell c

3.1162

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.19	6.7125	15.7	(1,1,0)
18.69	4.7465	9.7	(2,0,0)
26.56	3.3563	4.4	(2,2,0)
28.65	3.1162	3.2	(0,0,1)
29.76	3.0019	3.2	(3,1,0)
31.66	2.8265	13.5	(1,1,1)
34.05	2.6329	12.8	(3,2,0)
35.74	2.5121	45.8	(2,1,1)
37.91	2.3732	15.1	(4,0,0)
39.13	2.3024	49.6	(4,1,0)
39.46	2.2837	39.4	(2,2,1)
40.31	2.2375	3.4	(3,3,0)
41.78	2.1620	100.0	(3,1,1)
42.59	2.1227	45.6	(4,2,0)
45.08	2.0112	22.8	(3,2,1)
48.20	1.8881	1.5	(4,0,1)
48.92	1.8617	3.2	(5,1,0)
49.20	1.8518	2.9	(4,1,1)
50.20	1.8175	2.8	(3,3,1)
51.87	1.7628	2.3	(5,2,0)
54.70	1.6781	3.1	(4,4,0)
56.53	1.6280	8.8	(5,3,0)
57.68	1.5982	2.0	(5,1,1)
58.32	1.5822	1.4	(6,0,0)

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Energy Properties

Formation Energy/atom

-0.72653

eV/atom

Energy/atom

-23.97317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9732

eV/atom

Volume/atom

14.04

Å³

c/a Ratio

0.3283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.5144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3871

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294804

Reference Citation

The crystal structure and related material properties of HfZr2B2Ru5 were obtained from the Materials Project database (MP-ID: mp-3294804, 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_HfZr2B2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49291635
_cell_length_b   9.49291635
_cell_length_c   3.11623615
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2B2Ru5
_chemical_formula_sum   'Hf2 Zr4 B4 Ru10'
_cell_volume   280.82105728
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr2  1  0.67525838  0.17525838  0.00000000  1.0
  Zr  Zr3  1  0.32474162  0.82474162  0.00000000  1.0
  Zr  Zr4  1  0.17525838  0.32474162  0.00000000  1.0
  Zr  Zr5  1  0.82474162  0.67525838  0.00000000  1.0
  B  B6  1  0.12158491  0.62158491  0.00000000  1.0
  B  B7  1  0.87841509  0.37841509  0.00000000  1.0
  B  B8  1  0.62158491  0.87841509  0.00000000  1.0
  B  B9  1  0.37841509  0.12158491  0.00000000  1.0
  Ru  Ru10  1  0.22048596  0.07188091  0.50000000  1.0
  Ru  Ru11  1  0.77951404  0.92811909  0.50000000  1.0
  Ru  Ru12  1  0.07188091  0.77951404  0.50000000  1.0
  Ru  Ru13  1  0.72048596  0.42811909  0.50000000  1.0
  Ru  Ru14  1  0.92811909  0.22048596  0.50000000  1.0
  Ru  Ru15  1  0.27951404  0.57188091  0.50000000  1.0
  Ru  Ru16  1  0.57188091  0.72048596  0.50000000  1.0
  Ru  Ru17  1  0.42811909  0.27951404  0.50000000  1.0
  Ru  Ru18  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru19  1  0.00000000  0.50000000  0.50000000  1.0

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