Nb3B2Os5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296349 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Nb3B2Os5

MP-ID

mp-3296349

Elements

Sites

Density

15.1598

g/cm³

Volume

274.17

Å³

Cell a

9.5326

Cell b

9.5326

Cell c

3.0171

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
18.62	4.7663	1.8	(2,0,0)
20.84	4.2631	10.6	(2,1,0)
26.45	3.3703	1.5	(2,2,0)
29.61	3.0171	43.8	(0,0,1)
29.64	3.0145	12.4	(3,1,0)
32.51	2.7539	4.0	(1,1,1)
33.91	2.6439	36.4	(3,2,0)
35.20	2.5493	2.5	(2,0,1)
36.48	2.4628	63.9	(2,1,1)
37.75	2.3831	18.8	(4,0,0)
38.96	2.3120	88.0	(4,1,0)
40.11	2.2480	33.4	(2,2,1)
40.13	2.2468	13.6	(3,3,0)
42.39	2.1325	100.0	(3,1,1)
42.41	2.1315	52.9	(4,2,0)
45.62	1.9884	50.0	(3,2,1)
48.69	1.8701	13.0	(4,0,1)
49.68	1.8351	20.5	(4,1,1)
50.66	1.8021	3.5	(3,3,1)
51.64	1.7702	2.1	(5,2,0)
52.57	1.7409	17.8	(4,2,1)
54.45	1.6851	1.4	(4,4,0)
56.27	1.6348	4.1	(5,3,0)
61.46	1.5086	21.8	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.40859

eV/atom

Energy/atom

-35.79070

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7907

eV/atom

Volume/atom

13.71

Å³

c/a Ratio

0.3165

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

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

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

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

0.6233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.637%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2611

smaller = more stable mixing

VEC

6.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

Interstitial Alloy

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaahfogr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296349

Reference Citation

The crystal structure and related material properties of Nb3B2Os5 were obtained from the Materials Project database (MP-ID: mp-3296349, 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_Nb3B2Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53254730
_cell_length_b   9.53254730
_cell_length_c   3.01714173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3B2Os5
_chemical_formula_sum   'Nb6 B4 Os10'
_cell_volume   274.16603312
_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
  Nb  Nb0  1  0.82273412  0.67726588  0.00000000  1.0
  Nb  Nb1  1  0.17726588  0.32273412  0.00000000  1.0
  Nb  Nb2  1  0.32273412  0.82273412  0.00000000  1.0
  Nb  Nb3  1  0.67726588  0.17726588  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  0.62067483  0.87932517  0.00000000  1.0
  B  B7  1  0.37932517  0.12067483  0.00000000  1.0
  B  B8  1  0.12067483  0.62067483  0.00000000  1.0
  B  B9  1  0.87932517  0.37932517  0.00000000  1.0
  Os  Os10  1  0.57178237  0.71915711  0.50000000  1.0
  Os  Os11  1  0.42821763  0.28084289  0.50000000  1.0
  Os  Os12  1  0.07178237  0.78084289  0.50000000  1.0
  Os  Os13  1  0.92821763  0.21915711  0.50000000  1.0
  Os  Os14  1  0.28084289  0.57178237  0.50000000  1.0
  Os  Os15  1  0.71915711  0.42821763  0.50000000  1.0
  Os  Os16  1  0.21915711  0.07178237  0.50000000  1.0
  Os  Os17  1  0.78084289  0.92821763  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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