PuUB8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296542 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

PuUB8

MP-ID

mp-3296542

Elements

Sites

Density

9.3414

g/cm³

Volume

202.12

Å³

Cell a

7.1150

Cell b

7.0938

Cell c

4.0046

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
17.66	5.0235	3.5	(1,1,0)
22.20	4.0046	100.0	(0,0,1)
25.03	3.5575	39.7	(2,0,0)
25.11	3.5469	40.3	(0,2,0)
28.06	3.1800	56.5	(2,1,0)
28.11	3.1743	54.6	(1,2,0)
28.50	3.1314	5.1	(1,1,1)
33.70	2.6596	48.5	(2,0,1)
33.76	2.6552	49.4	(0,2,1)
35.75	2.5118	21.1	(2,2,0)
36.07	2.4903	69.5	(2,1,1)
36.11	2.4876	67.4	(1,2,1)
40.09	2.2493	7.4	(3,1,0)
40.19	2.2439	7.4	(1,3,0)
42.48	2.1279	29.9	(2,2,1)
45.29	2.0023	23.3	(0,0,2)
46.04	1.9715	3.1	(3,2,0)
46.09	1.9693	3.4	(2,3,0)
46.30	1.9611	10.5	(3,1,1)
46.38	1.9575	10.6	(1,3,1)
48.97	1.8600	1.7	(1,1,2)
51.68	1.7688	4.0	(3,2,1)
51.73	1.7672	4.4	(2,3,1)
52.44	1.7449	13.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.59375

eV/atom

Energy/atom

-23.10068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1007

eV/atom

Volume/atom

10.11

Å³

c/a Ratio

0.5628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9435

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.800

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6390

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.776%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2849

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.598

Family

Interstitial Alloy

Matrix Element

B · 0.800

Related Tasks

Related computation task IDs (1)

aaahfooc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296542

Reference Citation

The crystal structure and related material properties of PuUB8 were obtained from the Materials Project database (MP-ID: mp-3296542, 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_PuUB8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11502379
_cell_length_b   7.09375408
_cell_length_c   4.00457092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuUB8
_chemical_formula_sum   'Pu2 U2 B16'
_cell_volume   202.11962065
_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
  Pu  Pu0  1  0.81221574  0.31162090  0.00000000  1.0
  Pu  Pu1  1  0.31221574  0.18837910  0.00000000  1.0
  U  U2  1  0.68860981  0.81015221  0.00000000  1.0
  U  U3  1  0.18860981  0.68984779  0.00000000  1.0
  B  B4  1  0.00000206  0.00049538  0.20063297  1.0
  B  B5  1  0.50000206  0.49950462  0.79936703  1.0
  B  B6  1  0.00000206  0.00049538  0.79936703  1.0
  B  B7  1  0.50000206  0.49950462  0.20063297  1.0
  B  B8  1  0.58803669  0.08521857  0.50000000  1.0
  B  B9  1  0.08803669  0.41478143  0.50000000  1.0
  B  B10  1  0.91112134  0.58827046  0.50000000  1.0
  B  B11  1  0.41112134  0.91172954  0.50000000  1.0
  B  B12  1  0.03859028  0.17760924  0.50000000  1.0
  B  B13  1  0.17676802  0.96163260  0.50000000  1.0
  B  B14  1  0.82271466  0.03741324  0.50000000  1.0
  B  B15  1  0.96193935  0.82302772  0.50000000  1.0
  B  B16  1  0.46193935  0.67697228  0.50000000  1.0
  B  B17  1  0.53859028  0.32239076  0.50000000  1.0
  B  B18  1  0.67676802  0.53836740  0.50000000  1.0
  B  B19  1  0.32271466  0.46258676  0.50000000  1.0

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