PuB2Os3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077278 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

PuB2Os3

MP-ID

mp-1077278

Elements

Sites

Density

17.2434

g/cm³

Volume

80.54

Å³

Cell a

2.9691

Cell b

5.5958

Cell c

5.5982

α Angle

120.01

β Angle

90.00

γ Angle

89.95

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.30	4.8475	1.1	(0,0,0,1)
30.10	2.9691	13.4	(1,0,-1,0)
35.44	2.5327	15.6	(1,1,-2,0)
35.45	2.5324	31.1	(1,1,-2,-1)
35.46	2.5313	31.1	(1,0,-1,-1)
35.47	2.5305	15.5	(1,-1,0,0)
37.09	2.4237	100.0	(0,0,0,2)
37.11	2.4227	50.0	(0,2,-2,0)
44.47	2.0371	18.6	(1,2,-3,-1)
44.48	2.0367	9.3	(1,1,-2,-2)
44.48	2.0367	9.3	(1,-1,0,2)
44.51	2.0354	18.6	(1,-1,0,-1)
48.47	1.8780	4.2	(1,2,-3,-2)
48.47	1.8780	4.2	(1,0,-1,2)
48.47	1.8780	4.2	(1,2,-3,0)
48.50	1.8771	4.2	(1,0,-1,-2)
48.50	1.8771	4.2	(1,-2,1,2)
48.52	1.8762	4.2	(1,-2,1,0)
59.25	1.5595	3.7	(1,3,-4,-2)
59.25	1.5595	3.7	(1,1,-2,2)
59.25	1.5595	3.7	(1,2,-3,-3)
59.25	1.5595	3.7	(1,-1,0,3)
59.26	1.5594	7.3	(1,3,-4,-1)
59.26	1.5592	3.7	(1,1,-2,-3)

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Energy Properties

Formation Energy/atom

0.00470

eV/atom

Energy/atom

-10.29176

eV/atom

Energy above Hull

0.2157

eV/atom

Uncorrected Energy

-10.2918

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

1.8855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0573

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000710

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.0544

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3269

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.348

Family

Interstitial Alloy

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (5)

aaadmrkk aaadsnla aaadykzw aaaeutpz aaafiifq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077278

Reference Citation

The crystal structure and related material properties of PuB2Os3 were obtained from the Materials Project database (MP-ID: mp-1077278, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PuB2Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96906524
_cell_length_b   5.59578585
_cell_length_c   5.59816379
_cell_angle_alpha   120.01405548
_cell_angle_beta   90.00001260
_cell_angle_gamma   89.95160651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuB2Os3
_chemical_formula_sum   'Pu1 B2 Os3'
_cell_volume   80.53697727
_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
  Pu  Pu0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.00017700  0.33403500  0.66701800  1.0
  B  B2  1  0.99982300  0.66596500  0.33298200  1.0
  Os  Os3  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os4  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os5  1  0.50000000  0.50000000  0.00000000  1.0

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