YTh(Cd2Pd)2

High-Entropy Materials HEA

MP-ID: mp-3247801 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YTh(Cd2Pd)2

MP-ID

mp-3247801

Elements

Sites

Density

9.1861

g/cm³

Volume

177.77

Å³

Cell a

5.3621

Cell b

5.3621

Cell c

8.5806

α Angle

90.00

β Angle

90.00

γ Angle

133.90

Space Group

Amm2

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
10.31	8.5806	12.8	(0,0,1)
17.98	4.9340	5.5	(1,-1,0)
20.70	4.2903	4.9	(0,0,2)
20.77	4.2773	4.2	(1,-1,1)
25.28	3.5231	8.8	(1,0,1)
27.55	3.2375	4.6	(1,-1,2)
31.15	2.8711	100.0	(1,0,2)
31.27	2.8602	1.9	(0,0,3)
34.64	2.5894	24.4	(2,-1,0)
36.24	2.4790	62.9	(2,-1,1)
36.31	2.4745	27.7	(1,-1,3)
36.42	2.4670	4.0	(2,-2,0)
37.95	2.3709	23.3	(2,-2,1)
39.19	2.2989	25.2	(1,0,3)
40.70	2.2169	9.3	(2,-1,2)
40.70	2.2169	9.3	(1,-2,2)
42.12	2.1452	17.3	(0,0,4)
42.26	2.1386	18.7	(2,-2,2)
43.08	2.0995	31.9	(1,1,0)
47.36	1.9196	12.0	(2,-1,3)
48.26	1.8858	1.1	(1,1,2)
48.29	1.8847	1.0	(2,0,1)
48.54	1.8755	5.1	(1,0,4)
48.75	1.8681	3.7	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.53726

eV/atom

Energy/atom

-28.05348

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0535

eV/atom

Volume/atom

22.22

Å³

c/a Ratio

1.6002

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

Cd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.119%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3335

smaller = more stable mixing

VEC

9.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.039

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcull

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247801

Reference Citation

The crystal structure and related material properties of YTh(Cd2Pd)2 were obtained from the Materials Project database (MP-ID: mp-3247801, 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_YTh(Cd2Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36208114
_cell_length_b   5.36208090
_cell_length_c   8.58059203
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.89807131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTh(Cd2Pd)2
_chemical_formula_sum   'Y1 Th1 Cd4 Pd2'
_cell_volume   177.77179517
_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
  Y  Y0  1  0.93504568  0.06495432  0.75000000  1.0
  Th  Th1  1  0.06346449  0.93653551  0.25000000  1.0
  Cd  Cd2  1  0.64401815  0.35598185  0.55169751  1.0
  Cd  Cd3  1  0.35696762  0.64303238  0.45779450  1.0
  Cd  Cd4  1  0.64401815  0.35598185  0.94830249  1.0
  Cd  Cd5  1  0.35696762  0.64303238  0.04220550  1.0
  Pd  Pd6  1  0.22515453  0.77484547  0.75000000  1.0
  Pd  Pd7  1  0.77436475  0.22563525  0.25000000  1.0

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