YbPu3H11

High-Entropy Materials HEA

MP-ID: mp-3295842 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbPu3H11

MP-ID

mp-3295842

Elements

Sites

Density

10.5907

g/cm³

Volume

143.64

Å³

Cell a

6.4213

Cell b

6.4213

Cell c

6.4213

α Angle

131.34

β Angle

132.49

γ Angle

70.36

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.78	4.7245	2.3	(0,1,0)
29.55	3.0234	33.3	(1,1,0)
29.55	3.0234	100.0	(1,1,-2)
30.85	2.8982	1.9	(2,1,-1)
33.89	2.6453	23.5	(1,-1,-1)
34.17	2.6241	22.1	(2,2,-2)
34.68	2.5866	22.2	(1,-1,1)
48.89	1.8630	8.6	(1,3,-1)
48.89	1.8630	8.6	(3,1,-3)
49.27	1.8494	8.8	(0,0,2)
49.27	1.8494	8.8	(2,-2,0)
49.48	1.8421	16.7	(3,1,-1)
57.98	1.5907	10.5	(0,2,1)
57.98	1.5907	10.5	(1,-3,0)
58.35	1.5815	4.7	(3,3,-2)
58.35	1.5815	14.2	(4,2,-3)
59.03	1.5649	5.0	(2,0,1)
59.03	1.5649	14.9	(0,2,-3)
61.32	1.5117	4.3	(2,2,0)
61.32	1.5117	8.6	(2,2,-4)
61.32	1.5117	4.3	(0,4,-2)
71.30	1.3227	2.9	(2,-2,-2)
71.97	1.3121	2.4	(4,4,-4)
73.18	1.2933	2.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.56079

eV/atom

Energy/atom

-22.80110

eV/atom

Energy above Hull

0.0923

eV/atom

Uncorrected Energy

-22.8011

eV/atom

Volume/atom

9.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9940

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.069580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.733

Element Family

Alkali-AlkEarth

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7299

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0681

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

102.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4286

smaller = more stable mixing

VEC

2.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6644

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295842

Reference Citation

The crystal structure and related material properties of YbPu3H11 were obtained from the Materials Project database (MP-ID: mp-3295842, 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_YbPu3H11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42125548
_cell_length_b   6.42125513
_cell_length_c   6.42125522
_cell_angle_alpha   131.34329955
_cell_angle_beta   132.49169721
_cell_angle_gamma   70.36343371
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPu3H11
_chemical_formula_sum   'Yb1 Pu3 H11'
_cell_volume   143.64175278
_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
  Yb  Yb0  1  0.50000000  0.00000000  0.50000000  1.0
  Pu  Pu1  1  0.26079344  0.26079344  0.00000000  1.0
  Pu  Pu2  1  0.00000000  0.50000000  0.50000000  1.0
  Pu  Pu3  1  0.73920656  0.73920656  1.00000000  1.0
  H  H4  1  0.64789423  0.11122605  0.99993121  1.0
  H  H5  1  0.35210577  0.35203698  0.46333082  1.0
  H  H6  1  0.11129484  0.64796302  0.00006879  1.0
  H  H7  1  0.88870516  0.88877395  0.53666918  1.0
  H  H8  1  0.88870516  0.35203698  0.99993121  1.0
  H  H9  1  0.64789423  0.64796302  0.53666918  1.0
  H  H10  1  0.35210577  0.88877395  0.00006879  1.0
  H  H11  1  0.11129484  0.11122605  0.46333082  1.0
  H  H12  1  0.76206243  0.26206243  0.50000000  1.0
  H  H13  1  0.50000000  0.50000000  0.00000000  1.0
  H  H14  1  0.23793757  0.73793757  0.50000000  1.0

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