Pr2(SnPd3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295551 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Pr2(SnPd3)3

MP-ID

mp-3295551

Elements

Sites

Density

10.0729

g/cm³

Volume

526.12

Å³

Cell a

8.0578

Cell b

8.0578

Cell c

9.3262

α Angle

90.00

β Angle

90.00

γ Angle

119.67

Space Group

Cmcm

Point Group

mmm

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
15.83	5.5990	3.6	(1,0,-1,1)
19.03	4.6631	4.8	(0,0,0,2)
24.06	3.6985	2.5	(2,-1,-1,1)
25.57	3.4834	2.9	(2,-2,0,0)
27.21	3.2773	3.6	(2,0,-2,1)
29.21	3.0572	3.4	(1,1,-2,2)
29.30	3.0486	7.6	(2,-1,-1,2)
31.49	2.8412	1.1	(1,0,-1,3)
31.97	2.7995	2.7	(2,0,-2,2)
31.97	2.7995	2.7	(0,2,-2,2)
32.07	2.7907	18.4	(2,-2,0,2)
33.83	2.6499	10.7	(2,1,-3,0)
34.02	2.6351	4.2	(3,-2,-1,0)
35.21	2.5490	5.8	(2,1,-3,1)
35.33	2.5407	8.3	(3,-1,-2,1)
35.33	2.5407	8.3	(1,-3,2,1)
36.44	2.4657	39.7	(1,1,-2,3)
36.51	2.4612	100.0	(2,-1,-1,3)
38.58	2.3337	93.6	(3,0,-3,0)
38.62	2.3315	24.3	(0,0,0,4)
38.74	2.3244	5.3	(2,0,-2,3)
38.78	2.3223	42.8	(3,-3,0,0)
39.10	2.3039	13.4	(2,1,-3,2)
39.10	2.3039	13.4	(1,2,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.72700

eV/atom

Energy/atom

-24.99061

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9906

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

1.1574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

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

Pd · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

1.3420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.271%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3663

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295551

Reference Citation

The crystal structure and related material properties of Pr2(SnPd3)3 were obtained from the Materials Project database (MP-ID: mp-3295551, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pr2(SnPd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05783380
_cell_length_b   8.05783309
_cell_length_c   9.32616365
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.67498198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2(SnPd3)3
_chemical_formula_sum   'Pr4 Sn6 Pd18'
_cell_volume   526.11816466
_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  0.32991339  0.01698602  0.75000000  1.0
  Pr  Pr1  1  0.67008661  0.98301398  0.25000000  1.0
  Pr  Pr2  1  0.01698602  0.32991339  0.75000000  1.0
  Pr  Pr3  1  0.98301398  0.67008661  0.25000000  1.0
  Sn  Sn4  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn5  1  0.67959453  0.32040547  0.00000000  1.0
  Sn  Sn6  1  0.32040547  0.67959453  0.50000000  1.0
  Sn  Sn7  1  0.32040547  0.67959453  0.00000000  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn9  1  0.67959453  0.32040547  0.50000000  1.0
  Pd  Pd10  1  0.33533635  0.33533635  0.96221162  1.0
  Pd  Pd11  1  0.45212917  0.64570406  0.75000000  1.0
  Pd  Pd12  1  0.54787083  0.35429594  0.25000000  1.0
  Pd  Pd13  1  0.64570406  0.45212917  0.75000000  1.0
  Pd  Pd14  1  0.00661943  0.34119464  0.08427533  1.0
  Pd  Pd15  1  0.99338057  0.65880536  0.58427533  1.0
  Pd  Pd16  1  0.34119464  0.00661943  0.41572467  1.0
  Pd  Pd17  1  0.65880536  0.99338057  0.91572467  1.0
  Pd  Pd18  1  0.99338057  0.65880536  0.91572467  1.0
  Pd  Pd19  1  0.00661943  0.34119464  0.41572467  1.0
  Pd  Pd20  1  0.65880536  0.99338057  0.58427533  1.0
  Pd  Pd21  1  0.85499274  0.85499274  0.75000000  1.0
  Pd  Pd22  1  0.33533635  0.33533635  0.53778838  1.0
  Pd  Pd23  1  0.66466365  0.66466365  0.03778838  1.0
  Pd  Pd24  1  0.34119464  0.00661943  0.08427533  1.0
  Pd  Pd25  1  0.66466365  0.66466365  0.46221162  1.0
  Pd  Pd26  1  0.14500726  0.14500726  0.25000000  1.0
  Pd  Pd27  1  0.35429594  0.54787083  0.25000000  1.0

Get direct link