Zr3Nb3(B2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3294599 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr3Nb3(B2Ru5)2

MP-ID

mp-3294599

Elements

Sites

Density

9.6880

g/cm³

Volume

275.33

Å³

Cell a

9.4500

Cell b

9.4500

Cell c

3.0831

α Angle

90.00

β Angle

90.00

γ Angle

89.96

Space Group

Amm2

Point Group

mm2

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
13.25	6.6800	1.5	(1,-1,0)
18.78	4.7250	2.1	(2,0,0)
28.96	3.0831	22.1	(0,0,1)
31.97	2.7997	5.0	(1,1,1)
31.97	2.7994	4.3	(1,-1,1)
34.20	2.6217	17.1	(3,2,0)
34.22	2.6202	19.4	(3,-2,0)
34.74	2.5821	3.8	(2,0,1)
36.06	2.4910	32.5	(2,1,1)
36.06	2.4910	32.5	(1,2,1)
36.06	2.4905	63.5	(2,-1,1)
38.09	2.3625	12.0	(4,0,0)
38.09	2.3625	12.0	(0,4,0)
39.30	2.2923	72.8	(4,1,0)
39.32	2.2916	73.6	(4,-1,0)
39.78	2.2661	36.8	(2,2,1)
39.79	2.2655	34.2	(2,-2,1)
40.49	2.2281	11.9	(3,3,0)
40.51	2.2267	11.7	(3,-3,0)
42.11	2.1460	100.0	(3,1,1)
42.11	2.1456	98.9	(3,-1,1)
42.78	2.1136	43.1	(4,2,0)
42.81	2.1125	41.8	(4,-2,0)
45.41	1.9973	31.1	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.63658

eV/atom

Energy/atom

-21.94070

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9407

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

0.3263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2376

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2894

J/mol·K

Ω Parameter

0.5490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.092%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3300

smaller = more stable mixing

VEC

5.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.945

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8927

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294599

Reference Citation

The crystal structure and related material properties of Zr3Nb3(B2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3294599, 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_Zr3Nb3(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44996699
_cell_length_b   9.44996652
_cell_length_c   3.08313660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.96353128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb3(B2Ru5)2
_chemical_formula_sum   'Zr3 Nb3 B4 Ru10'
_cell_volume   275.32981327
_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
  Zr  Zr0  1  0.17520069  0.82479931  0.00000000  1.0
  Zr  Zr1  1  0.32424795  0.32494090  0.00000000  1.0
  Zr  Zr2  1  0.67505910  0.67575205  0.00000000  1.0
  Nb  Nb3  1  0.49952557  0.99975909  0.00000000  1.0
  Nb  Nb4  1  0.00024091  0.50047443  0.00000000  1.0
  Nb  Nb5  1  0.82392064  0.17607936  0.00000000  1.0
  B  B6  1  0.62198640  0.37801360  0.00000000  1.0
  B  B7  1  0.37941886  0.62058114  0.00000000  1.0
  B  B8  1  0.12082958  0.12169297  0.00000000  1.0
  B  B9  1  0.87830703  0.87917042  0.00000000  1.0
  Ru  Ru10  1  0.50143597  0.49856403  0.50000000  1.0
  Ru  Ru11  1  0.99614905  0.00385095  0.50000000  1.0
  Ru  Ru12  1  0.57551835  0.21678878  0.50000000  1.0
  Ru  Ru13  1  0.43015606  0.78075393  0.50000000  1.0
  Ru  Ru14  1  0.06701913  0.28060946  0.50000000  1.0
  Ru  Ru15  1  0.92882796  0.71969308  0.50000000  1.0
  Ru  Ru16  1  0.28030692  0.07117204  0.50000000  1.0
  Ru  Ru17  1  0.71939054  0.93298087  0.50000000  1.0
  Ru  Ru18  1  0.21924607  0.56984394  0.50000000  1.0
  Ru  Ru19  1  0.78321122  0.42448165  0.50000000  1.0

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