YbTh(Cd2Pd)2

High-Entropy Materials HEA

MP-ID: mp-3249582 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbTh(Cd2Pd)2

MP-ID

mp-3249582

Elements

Sites

Density

10.0200

g/cm³

Volume

176.92

Å³

Cell a

5.3699

Cell b

5.3699

Cell c

8.6550

α Angle

90.00

β Angle

90.00

γ Angle

134.86

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
20.52	4.3275	8.6	(0,0,2)
20.64	4.3025	3.0	(1,-1,1)
23.37	3.8066	3.1	(1,0,0)
25.56	3.4845	2.1	(1,0,1)
27.35	3.2604	4.6	(1,-1,2)
31.30	2.8582	100.0	(1,0,2)
34.79	2.5790	18.0	(2,-1,0)
36.02	2.4937	25.4	(1,-1,3)
36.23	2.4793	3.3	(2,-2,0)
36.35	2.4716	62.0	(2,-1,1)
37.74	2.3834	25.8	(2,-2,1)
39.18	2.2993	7.0	(0,1,3)
39.18	2.2993	7.0	(1,0,3)
40.73	2.2154	12.9	(2,-1,2)
41.74	2.1638	17.9	(0,0,4)
42.00	2.1513	12.7	(2,-2,2)
43.93	2.0612	27.5	(1,1,0)
47.28	1.9227	13.8	(2,-1,3)
48.39	1.8811	6.4	(1,0,4)
48.41	1.8803	5.4	(2,-2,3)
48.95	1.8609	1.9	(1,1,2)
52.53	1.7423	1.6	(2,0,2)
55.43	1.6576	2.2	(2,-1,4)
58.06	1.5887	6.3	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.52255

eV/atom

Energy/atom

-30.06574

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0657

eV/atom

Volume/atom

22.11

Å³

c/a Ratio

1.6118

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

1.2090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3571

smaller = more stable mixing

VEC

10.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249582

Reference Citation

The crystal structure and related material properties of YbTh(Cd2Pd)2 were obtained from the Materials Project database (MP-ID: mp-3249582, 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_YbTh(Cd2Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36991239
_cell_length_b   5.36991265
_cell_length_c   8.65502602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.85617830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTh(Cd2Pd)2
_chemical_formula_sum   'Yb1 Th1 Cd4 Pd2'
_cell_volume   176.91930290
_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  0.93469766  0.06530234  0.75000000  1.0
  Th  Th1  1  0.06582066  0.93417934  0.25000000  1.0
  Cd  Cd2  1  0.64382293  0.35617707  0.55225298  1.0
  Cd  Cd3  1  0.35731230  0.64268770  0.46179912  1.0
  Cd  Cd4  1  0.64382293  0.35617707  0.94774702  1.0
  Cd  Cd5  1  0.35731230  0.64268770  0.03820088  1.0
  Pd  Pd6  1  0.22075505  0.77924495  0.75000000  1.0
  Pd  Pd7  1  0.77645716  0.22354284  0.25000000  1.0

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