Pr2Zn2PPt6

高熵材料 HEA

MP-ID: mp-3251084 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr2Zn2PPt6

MP-ID

mp-3251084

Elements

Sites

Density

13.5689

g/cm³

Volume

197.53

Å³

Cell a

9.2915

Cell b

9.2915

Cell c

4.0341

α Angle

90.00

β Angle

90.00

γ Angle

145.45

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
16.82	5.2700	32.6	(1,0,0)
20.02	4.4361	9.1	(2,-2,0)
22.03	4.0352	5.0	(2,-1,0)
22.03	4.0341	23.3	(0,0,1)
24.24	3.6723	10.8	(1,-1,1)
27.85	3.2033	15.6	(1,0,1)
29.93	2.9850	2.7	(3,-2,0)
29.93	2.9850	2.7	(2,-3,0)
29.94	2.9846	12.4	(2,-2,1)
30.22	2.9574	2.8	(3,-3,0)
31.35	2.8529	47.8	(2,-1,1)
31.35	2.8529	47.8	(1,-2,1)
32.45	2.7595	22.9	(1,1,0)
34.02	2.6350	29.0	(2,0,0)
37.48	2.3995	100.0	(3,-2,1)
37.48	2.3995	100.0	(2,-3,1)
37.72	2.3851	19.9	(3,-3,1)
38.42	2.3432	33.0	(3,-1,0)
38.42	2.3432	33.0	(1,-3,0)
39.57	2.2776	41.1	(1,1,1)
40.68	2.2181	57.3	(4,-4,0)
40.91	2.2061	13.1	(2,0,1)
44.73	2.0262	36.0	(3,-1,1)
44.73	2.0262	36.0	(1,-3,1)

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Energy Properties

Formation Energy/atom

-1.00342

eV/atom

Energy/atom

-36.87228

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.8723

eV/atom

Volume/atom

17.96

Å³

c/a Ratio

0.4342

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.545

Element Family

5d-TM

Solute Fraction

0.455

Interstitial Fraction

0.091

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

1.5842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4508

smaller = more stable mixing

VEC

8.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251084

Reference Citation

The crystal structure and related material properties of Pr2Zn2PPt6 were obtained from the Materials Project database (MP-ID: mp-3251084, 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_Pr2Zn2PPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29150162
_cell_length_b   9.29149978
_cell_length_c   4.03405840
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.44585927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Zn2PPt6
_chemical_formula_sum   'Pr2 Zn2 P1 Pt6'
_cell_volume   197.53244454
_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  0.61015418  0.37536634  0.50000000  1.0
  Pr  Pr1  1  0.37536634  0.61015418  0.50000000  1.0
  Zn  Zn2  1  0.19443177  0.78981089  0.50000000  1.0
  Zn  Zn3  1  0.78981089  0.19443177  0.50000000  1.0
  P  P4  1  0.22919062  0.22919062  0.00000000  1.0
  Pt  Pt5  1  0.11010221  0.88472734  0.00000000  1.0
  Pt  Pt6  1  0.88472734  0.11010221  0.00000000  1.0
  Pt  Pt7  1  0.49153784  0.98774475  0.00000000  1.0
  Pt  Pt8  1  0.98774475  0.49153784  0.00000000  1.0
  Pt  Pt9  1  0.00093324  0.00093324  0.50000000  1.0
  Pt  Pt10  1  0.63959883  0.63959883  0.00000000  1.0

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