ZrNb2B2Os5

High-Entropy Materials HEA

MP-ID: mp-3292281 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ZrNb2B2Os5

MP-ID

mp-3292281

Elements

Sites

Density

14.8842

g/cm³

Volume

278.87

Å³

Cell a

9.5295

Cell b

9.5295

Cell c

3.0709

α Angle

90.00

β Angle

90.00

γ Angle

90.09

Space Group

Cmmm

Point Group

mmm

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
18.62	4.7647	2.1	(0,2,0)
18.62	4.7647	2.1	(2,0,0)
20.83	4.2645	11.7	(2,-1,0)
20.86	4.2589	8.6	(2,1,0)
26.43	3.3719	2.6	(2,-2,0)
26.48	3.3664	1.0	(2,2,0)
29.08	3.0709	89.6	(0,0,1)
29.63	3.0150	12.3	(3,-1,0)
29.66	3.0120	12.1	(3,1,0)
32.02	2.7948	5.2	(1,-1,1)
32.03	2.7940	3.0	(1,1,1)
33.89	2.6450	30.5	(3,-2,0)
33.94	2.6410	39.4	(3,2,0)
34.76	2.5812	5.1	(2,0,1)
36.04	2.4920	64.9	(2,-1,1)
36.06	2.4909	60.3	(2,1,1)
37.76	2.3824	37.6	(4,0,0)
38.95	2.3121	83.7	(4,-1,0)
38.98	2.3104	42.7	(1,4,0)
38.98	2.3104	42.7	(4,1,0)
39.70	2.2704	37.3	(2,-2,1)
39.73	2.2687	30.5	(2,2,1)
40.11	2.2479	13.4	(3,-3,0)
40.18	2.2443	13.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.51244

eV/atom

Energy/atom

-35.69612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6961

eV/atom

Volume/atom

13.94

Å³

c/a Ratio

0.3223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Os · 0.500

Element Family

5d-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

0.6725

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3093

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.544

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfigf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292281

Reference Citation

The crystal structure and related material properties of ZrNb2B2Os5 were obtained from the Materials Project database (MP-ID: mp-3292281, 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_ZrNb2B2Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52946735
_cell_length_b   9.52946818
_cell_length_c   3.07085697
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.09289765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2B2Os5
_chemical_formula_sum   'Zr2 Nb4 B4 Os10'
_cell_volume   278.86647639
_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  0.82286999  0.67713001  0.00000000  1.0
  Zr  Zr1  1  0.17713001  0.32286999  0.00000000  1.0
  Nb  Nb2  1  0.32282013  0.82282013  0.00000000  1.0
  Nb  Nb3  1  0.67717987  0.17717987  0.00000000  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.62111702  0.87888298  0.00000000  1.0
  B  B7  1  0.37888298  0.12111702  0.00000000  1.0
  B  B8  1  0.12021621  0.62021621  0.00000000  1.0
  B  B9  1  0.87978379  0.37978379  0.00000000  1.0
  Os  Os10  1  0.56694463  0.72041590  0.50000000  1.0
  Os  Os11  1  0.43305537  0.27958410  0.50000000  1.0
  Os  Os12  1  0.07508230  0.78245282  0.50000000  1.0
  Os  Os13  1  0.92491770  0.21754718  0.50000000  1.0
  Os  Os14  1  0.28245282  0.57508230  0.50000000  1.0
  Os  Os15  1  0.71754718  0.42491770  0.50000000  1.0
  Os  Os16  1  0.22041590  0.06694463  0.50000000  1.0
  Os  Os17  1  0.77958410  0.93305537  0.50000000  1.0
  Os  Os18  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os19  1  0.00000000  0.50000000  0.50000000  1.0

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