Pr2Sn5PdAu

高熵材料 HEA

MP-ID: mp-3294167 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Pr2Sn5PdAu

MP-ID

mp-3294167

Elements

Sites

Density

8.8276

g/cm³

Volume

443.47

Å³

Cell a

4.6336

Cell b

9.2673

Cell c

10.3277

α Angle

89.50

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
8.56	10.3273	6.4	(0,0,1)
9.54	9.2669	6.7	(0,1,0)
17.17	5.1637	5.6	(0,0,2)
19.75	4.4942	2.2	(0,1,-2)
20.95	4.2412	1.8	(0,2,1)
23.09	3.8514	5.9	(1,1,1)
27.22	3.2764	1.7	(1,2,0)
28.63	3.1175	1.9	(1,2,-1)
28.90	3.0890	2.8	(0,3,0)
32.27	2.7742	100.0	(1,2,2)
32.40	2.7633	17.9	(1,0,3)
32.45	2.7589	88.2	(1,2,-2)
32.54	2.7519	9.3	(0,2,-3)
33.68	2.6610	3.0	(0,3,2)
33.78	2.6531	14.3	(1,1,3)
33.92	2.6431	6.4	(1,1,-3)
33.95	2.6408	8.6	(0,3,-2)
34.75	2.5818	22.4	(0,0,4)
34.91	2.5702	5.9	(1,3,0)
35.95	2.4984	3.9	(1,3,1)
36.03	2.4927	5.1	(0,1,4)
38.03	2.3661	1.1	(1,2,-3)
38.87	2.3168	50.0	(2,0,0)
38.87	2.3167	36.4	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.65616

eV/atom

Energy/atom

-29.10997

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1100

eV/atom

Volume/atom

24.64

Å³

c/a Ratio

2.2289

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

1.0417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4338

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.261

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294167

Reference Citation

The crystal structure and related material properties of Pr2Sn5PdAu were obtained from the Materials Project database (MP-ID: mp-3294167, 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_Pr2Sn5PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63364196
_cell_length_b   9.26724942
_cell_length_c   10.32771961
_cell_angle_alpha   89.50412173
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Sn5PdAu
_chemical_formula_sum   'Pr4 Sn10 Pd2 Au2'
_cell_volume   443.46719387
_cell_formula_units_Z   2
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  0.75000000  0.62884120  0.24729723  1.0
  Pr  Pr1  1  0.25000000  0.37115880  0.75270277  1.0
  Pr  Pr2  1  0.75000000  0.10665973  0.25158957  1.0
  Pr  Pr3  1  0.25000000  0.89334027  0.74841043  1.0
  Sn  Sn4  1  0.25000000  0.12861225  0.48428803  1.0
  Sn  Sn5  1  0.75000000  0.87138775  0.51571197  1.0
  Sn  Sn6  1  0.25000000  0.36414249  0.24376428  1.0
  Sn  Sn7  1  0.75000000  0.63585751  0.75623572  1.0
  Sn  Sn8  1  0.25000000  0.60194431  0.51058106  1.0
  Sn  Sn9  1  0.75000000  0.39805569  0.48941894  1.0
  Sn  Sn10  1  0.25000000  0.61621914  0.98654992  1.0
  Sn  Sn11  1  0.75000000  0.38378086  0.01345008  1.0
  Sn  Sn12  1  0.75000000  0.11106754  0.86893914  1.0
  Sn  Sn13  1  0.25000000  0.88893246  0.13106086  1.0
  Pd  Pd14  1  0.75000000  0.14834699  0.61266481  1.0
  Pd  Pd15  1  0.25000000  0.85165301  0.38733519  1.0
  Au  Au16  1  0.75000000  0.83154534  0.97649764  1.0
  Au  Au17  1  0.25000000  0.16845466  0.02350236  1.0

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