Cr2HPd6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202146 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cr2HPd6

MP-ID

mp-3202146

Elements

Sites

Density

10.1888

g/cm³

Volume

121.18

Å³

Cell a

5.5545

Cell b

5.5545

Cell c

5.5545

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 22)

2θ	d (Å)	I	hkl
22.64	3.9276	9.2	(1,1,0)
32.23	2.7772	5.9	(1,0,-1)
32.23	2.7772	1.2	(1,2,1)
39.75	2.2676	100.0	(2,0,0)
39.75	2.2676	33.3	(0,2,0)
46.23	1.9638	43.0	(2,0,2)
46.23	1.9638	21.5	(2,2,0)
52.07	1.7565	1.7	(2,1,-1)
52.07	1.7565	2.1	(2,-1,1)
57.47	1.6034	1.5	(3,1,0)
57.47	1.6034	1.0	(3,3,2)
67.44	1.3886	6.7	(2,0,-2)
67.44	1.3886	20.0	(4,2,2)
67.44	1.3886	6.7	(0,2,-2)
67.44	1.3886	6.7	(2,4,2)
81.23	1.1842	7.8	(0,2,4)
81.23	1.1842	23.4	(4,2,0)
81.23	1.1842	11.7	(2,-2,2)
81.23	1.1842	3.9	(2,4,0)
85.68	1.1338	6.9	(4,0,0)
85.68	1.1338	3.5	(4,4,4)
85.68	1.1338	3.5	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.12793

eV/atom

Energy/atom

-19.16843

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1684

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7919

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.0297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.302%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2245

smaller = more stable mixing

VEC

8.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahaexm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202146

Reference Citation

The crystal structure and related material properties of Cr2HPd6 were obtained from the Materials Project database (MP-ID: mp-3202146, 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_Cr2HPd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55448815
_cell_length_b   5.55448712
_cell_length_c   5.55448841
_cell_angle_alpha   59.99999819
_cell_angle_beta   60.00000432
_cell_angle_gamma   60.00000354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2HPd6
_chemical_formula_sum   'Cr2 H1 Pd6'
_cell_volume   121.17613472
_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
  Cr  Cr0  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr1  1  0.75000000  0.75000000  0.75000000  1.0
  H  H2  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.75191356  0.24808644  0.24808644  1.0
  Pd  Pd4  1  0.24808644  0.75191356  0.24808644  1.0
  Pd  Pd5  1  0.75191356  0.75191356  0.24808644  1.0
  Pd  Pd6  1  0.24808644  0.24808644  0.75191356  1.0
  Pd  Pd7  1  0.75191356  0.24808644  0.75191356  1.0
  Pd  Pd8  1  0.24808644  0.75191356  0.75191356  1.0

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