PrSm(Cd2Pd)2

High-Entropy Materials HEA

MP-ID: mp-3248114 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrSm(Cd2Pd)2

MP-ID

mp-3248114

Elements

Sites

Density

8.7842

g/cm³

Volume

180.29

Å³

Cell a

5.4527

Cell b

5.4527

Cell c

8.5601

α Angle

90.00

β Angle

90.00

γ Angle

134.89

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
17.61	5.0357	4.7	(1,-1,0)
20.75	4.2801	3.7	(0,0,2)
27.35	3.2612	1.7	(1,-1,2)
31.19	2.8676	100.0	(1,0,2)
34.25	2.6181	22.0	(2,-1,0)
35.66	2.5179	4.1	(2,-2,0)
35.87	2.5036	62.8	(2,-1,1)
36.18	2.4825	26.6	(1,-1,3)
37.22	2.4155	25.2	(2,-2,1)
39.25	2.2951	25.3	(1,0,3)
40.39	2.2334	21.5	(2,-1,2)
41.62	2.1702	18.2	(2,-2,2)
42.23	2.1400	17.5	(0,0,4)
43.26	2.0913	32.1	(1,1,0)
47.11	1.9291	5.4	(1,-2,3)
47.11	1.9291	5.4	(2,-1,3)
48.20	1.8879	3.7	(2,-2,3)
48.64	1.8719	1.9	(0,1,4)
48.64	1.8719	1.9	(1,0,4)
55.46	1.6569	1.5	(2,-1,4)
56.80	1.6209	2.6	(1,-1,5)
57.27	1.6087	2.0	(3,-1,0)
57.63	1.5994	13.3	(2,0,3)
58.37	1.5811	6.7	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.59160

eV/atom

Energy/atom

-23.77632

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7763

eV/atom

Volume/atom

22.54

Å³

c/a Ratio

1.5699

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

1.1228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3714

smaller = more stable mixing

VEC

9.625

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)

aaahcuxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248114

Reference Citation

The crystal structure and related material properties of PrSm(Cd2Pd)2 were obtained from the Materials Project database (MP-ID: mp-3248114, 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_PrSm(Cd2Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45269375
_cell_length_b   5.45269404
_cell_length_c   8.56010685
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.89474951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSm(Cd2Pd)2
_chemical_formula_sum   'Pr1 Sm1 Cd4 Pd2'
_cell_volume   180.29461072
_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
  Pr  Pr0  1  0.06506287  0.93493713  0.75000000  1.0
  Sm  Sm1  1  0.93437092  0.06562908  0.25000000  1.0
  Cd  Cd2  1  0.64375830  0.35624170  0.45143806  1.0
  Cd  Cd3  1  0.35621432  0.64378568  0.54423285  1.0
  Cd  Cd4  1  0.64375830  0.35624170  0.04856194  1.0
  Cd  Cd5  1  0.35621432  0.64378568  0.95576715  1.0
  Pd  Pd6  1  0.22286885  0.77713115  0.25000000  1.0
  Pd  Pd7  1  0.77775312  0.22224688  0.75000000  1.0

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