YbH3Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018646 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

YbH3Pd

MP-ID

mp-1018646

Elements

Sites

Density

9.6856

g/cm³

Volume

48.43

Å³

Cell a

3.6451

Cell b

3.6451

Cell c

3.6451

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
24.42	3.6451	5.5	(1,0,0)
34.81	2.5775	100.0	(1,1,0)
42.98	2.1045	2.1	(1,1,1)
50.05	1.8225	18.4	(2,0,0)
56.45	1.6301	2.6	(2,1,0)
62.40	1.4881	36.9	(2,1,1)
73.48	1.2887	11.5	(2,2,0)
78.76	1.2150	1.3	(2,2,1)
83.95	1.1527	16.2	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.43531

eV/atom

Energy/atom

-14.40634

eV/atom

Energy above Hull

0.1646

eV/atom

Uncorrected Energy

-14.4063

eV/atom

Volume/atom

9.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

84.357%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4400

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

H-rich Multi-Component

Matrix Element

H · 0.600

Related Tasks

Related computation task IDs (5)

aaadmogg aaadsllb aaaenhat aaafxhnj aaahbahc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018646

Reference Citation

The crystal structure and related material properties of YbH3Pd were obtained from the Materials Project database (MP-ID: mp-1018646, 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_YbH3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64506798
_cell_length_b   3.64506798
_cell_length_c   3.64506798
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbH3Pd
_chemical_formula_sum   'Yb1 H3 Pd1'
_cell_volume   48.43027078
_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  0.50000000  0.50000000  1.0
  H  H1  1  0.00000000  0.00000000  0.50000000  1.0
  H  H2  1  0.00000000  0.50000000  0.00000000  1.0
  H  H3  1  0.50000000  0.00000000  0.00000000  1.0
  Pd  Pd4  1  0.00000000  0.00000000  0.00000000  1.0

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