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ZrNb5(B2Os5)2

High-Entropy Materials HEA

MP-ID: mp-3291938 · Space group: Amm2 (#38)

Basic Information

Formula
ZrNb5(B2Os5)2
MP-ID
mp-3291938
Elements
4
Sites
20
Density
15.0188
g/cm³
Volume
276.55
ų
Cell a
9.5282
Å
Cell b
9.5282
Å
Cell c
3.0462
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.07
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.63 4.7641 4.0 (2,0,0)
20.84 4.2633 11.0 (2,-1,0)
20.86 4.2589 9.6 (2,1,0)
26.44 3.3709 2.0 (2,-2,0)
26.48 3.3665 1.3 (2,2,0)
29.32 3.0462 88.7 (0,0,1)
29.64 3.0142 12.4 (3,-1,0)
29.66 3.0119 12.3 (3,1,0)
32.25 2.7760 4.6 (1,-1,1)
32.25 2.7754 3.5 (1,1,1)
33.90 2.6442 33.8 (3,-2,0)
33.94 2.6410 37.8 (3,2,0)
34.96 2.5664 5.0 (2,0,1)
36.24 2.4786 64.2 (2,-1,1)
36.26 2.4777 62.2 (2,1,1)
37.77 2.3820 37.2 (4,0,0)
38.96 2.3116 85.6 (4,-1,0)
38.99 2.3102 86.5 (4,1,0)
39.89 2.2601 35.2 (2,-2,1)
39.91 2.2588 31.9 (2,2,1)
40.13 2.2473 13.5 (3,-3,0)
40.18 2.2443 13.4 (3,3,0)
42.18 2.1426 100.0 (3,-1,1)
42.19 2.1418 99.4 (3,1,1)
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Energy Properties

Formation Energy/atom
-0.46230
eV/atom
Energy/atom
-35.74519
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.7452
eV/atom
Volume/atom
13.83
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6843
J/mol·K
Ω Parameter
0.6730
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.163%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2866
smaller = more stable mixing
VEC
6.050
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.974
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291938
Reference Citation

The crystal structure and related material properties of ZrNb5(B2Os5)2 were obtained from the Materials Project database (MP-ID: mp-3291938, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZrNb5(B2Os5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52814811
_cell_length_b   9.52814808
_cell_length_c   3.04622763
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.07477987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb5(B2Os5)2
_chemical_formula_sum   'Zr1 Nb5 B4 Os10'
_cell_volume   276.55338639
_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  0.82350731  0.67649269  0.00000000  1.0
  Nb  Nb1  1  0.17777760  0.32222240  0.00000000  1.0
  Nb  Nb2  1  0.32327911  0.82243121  0.00000000  1.0
  Nb  Nb3  1  0.67756879  0.17672089  0.00000000  1.0
  Nb  Nb4  1  0.49969985  0.50012869  0.00000000  1.0
  Nb  Nb5  1  0.99987131  0.00030015  0.00000000  1.0
  B  B6  1  0.62046970  0.87953030  0.00000000  1.0
  B  B7  1  0.37870973  0.12129027  0.00000000  1.0
  B  B8  1  0.12044489  0.62076023  0.00000000  1.0
  B  B9  1  0.87923977  0.37955511  0.00000000  1.0
  Os  Os10  1  0.56721890  0.72070605  0.50000000  1.0
  Os  Os11  1  0.42814004  0.28126513  0.50000000  1.0
  Os  Os12  1  0.07502645  0.78175860  0.50000000  1.0
  Os  Os13  1  0.92836516  0.21839251  0.50000000  1.0
  Os  Os14  1  0.28160749  0.57163484  0.50000000  1.0
  Os  Os15  1  0.71824140  0.42497355  0.50000000  1.0
  Os  Os16  1  0.21873487  0.07185996  0.50000000  1.0
  Os  Os17  1  0.77929395  0.93278110  0.50000000  1.0
  Os  Os18  1  0.49897437  0.00102563  0.50000000  1.0
  Os  Os19  1  0.00382631  0.49617369  0.50000000  1.0
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