Zr2SiB2Ru5

High-Entropy Materials HEA

MP-ID: mp-3296507 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Zr2SiB2Ru5

MP-ID

mp-3296507

Elements

Sites

Density

9.3618

g/cm³

Volume

261.63

Å³

Cell a

9.2804

Cell b

9.2804

Cell c

3.0378

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
13.49	6.5622	4.0	(1,1,0)
19.13	4.6402	1.2	(2,0,0)
27.18	3.2811	1.2	(2,2,0)
29.40	3.0378	25.6	(0,0,1)
30.46	2.9347	10.3	(3,1,0)
34.86	2.5739	24.2	(3,2,0)
35.31	2.5416	14.5	(2,0,1)
36.66	2.4513	77.4	(2,1,1)
38.81	2.3201	6.4	(4,0,0)
40.06	2.2508	100.0	(4,1,0)
40.47	2.2291	27.6	(2,2,1)
41.27	2.1874	28.6	(3,3,0)
42.85	2.1106	99.4	(3,1,1)
43.62	2.0752	30.7	(4,2,0)
46.23	1.9638	43.1	(3,2,1)
49.43	1.8438	15.4	(4,0,1)
50.46	1.8085	6.8	(4,1,1)
53.15	1.7233	1.2	(5,2,0)
53.48	1.7135	10.0	(4,2,1)
56.06	1.6406	1.6	(4,4,0)
57.94	1.5916	5.7	(5,3,0)
59.18	1.5613	1.7	(5,1,1)
61.00	1.5189	21.3	(0,0,2)
61.90	1.4989	4.2	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.77213

eV/atom

Energy/atom

-20.38100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3810

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

0.3273

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.300

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

0.5473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3314

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.899

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296507

Reference Citation

The crystal structure and related material properties of Zr2SiB2Ru5 were obtained from the Materials Project database (MP-ID: mp-3296507, 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_Zr2SiB2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28040266
_cell_length_b   9.28040266
_cell_length_c   3.03775006
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiB2Ru5
_chemical_formula_sum   'Zr4 Si2 B4 Ru10'
_cell_volume   261.62887791
_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
  Zr  Zr0  1  0.67552614  0.17552614  0.00000000  1.0
  Zr  Zr1  1  0.32447386  0.82447386  0.00000000  1.0
  Zr  Zr2  1  0.17552614  0.32447386  0.00000000  1.0
  Zr  Zr3  1  0.82447386  0.67552614  0.00000000  1.0
  Si  Si4  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si5  1  0.50000000  0.50000000  0.00000000  1.0
  B  B6  1  0.12409771  0.62409771  0.00000000  1.0
  B  B7  1  0.87590229  0.37590229  0.00000000  1.0
  B  B8  1  0.62409771  0.87590229  0.00000000  1.0
  B  B9  1  0.37590229  0.12409771  0.00000000  1.0
  Ru  Ru10  1  0.21148578  0.06870584  0.50000000  1.0
  Ru  Ru11  1  0.78851422  0.93129416  0.50000000  1.0
  Ru  Ru12  1  0.06870584  0.78851422  0.50000000  1.0
  Ru  Ru13  1  0.71148578  0.43129416  0.50000000  1.0
  Ru  Ru14  1  0.93129416  0.21148578  0.50000000  1.0
  Ru  Ru15  1  0.28851422  0.56870584  0.50000000  1.0
  Ru  Ru16  1  0.56870584  0.71148578  0.50000000  1.0
  Ru  Ru17  1  0.43129416  0.28851422  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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