K3Pr(PPt3)8

高熵材料 HEA

MP-ID: mp-3293656 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

K3Pr(PPt3)8

MP-ID

mp-3293656

Elements

Sites

Density

13.9806

g/cm³

Volume

616.21

Å³

Cell a

8.5096

Cell b

8.5096

Cell c

8.5096

α Angle

90.10

β Angle

89.90

γ Angle

89.90

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.40	8.5096	4.9	(1,0,0)
14.71	6.0222	2.2	(1,1,0)
14.73	6.0122	2.6	(1,0,-1)
18.05	4.9157	81.2	(1,1,1)
18.09	4.9048	28.6	(1,-1,-1)
20.88	4.2548	4.3	(2,0,0)
23.36	3.8081	10.6	(2,1,0)
23.39	3.8031	5.2	(2,0,-1)
25.62	3.4769	2.4	(2,1,1)
25.64	3.4750	1.8	(2,1,-1)
31.52	2.8386	59.9	(2,2,1)
31.54	2.8365	32.7	(2,1,-2)
31.59	2.8323	40.1	(2,-1,-2)
34.94	2.5677	51.2	(3,1,1)
34.97	2.5661	100.0	(3,1,-1)
35.01	2.5630	47.5	(3,-1,-1)
36.56	2.4579	3.7	(2,2,2)
36.64	2.4524	2.4	(2,-2,-2)
38.10	2.3620	33.3	(3,2,0)
38.16	2.3583	22.9	(3,0,-2)
39.59	2.2762	36.8	(3,2,1)
39.60	2.2756	47.9	(3,2,-1)
39.63	2.2740	45.9	(3,1,-2)
39.68	2.2713	36.0	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.57012

eV/atom

Energy/atom

-38.21402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2140

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0287

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

1.7106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4313

smaller = more stable mixing

VEC

7.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293656

Reference Citation

The crystal structure and related material properties of K3Pr(PPt3)8 were obtained from the Materials Project database (MP-ID: mp-3293656, 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…

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Raw CIF Data

# generated using pymatgen
data_K3Pr(PPt3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50960030
_cell_length_b   8.50960030
_cell_length_c   8.50960030
_cell_angle_alpha   90.09542681
_cell_angle_beta   89.90457319
_cell_angle_gamma   89.90457319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Pr(PPt3)8
_chemical_formula_sum   'K3 Pr1 P8 Pt24'
_cell_volume   616.20564870
_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
  K  K0  1  0.50000000  0.00000000  0.50000000  1.0
  K  K1  1  0.00000000  0.50000000  0.50000000  1.0
  K  K2  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.80761353  0.30171116  0.19458234  1.0
  P  P5  1  0.19422802  0.80577198  0.30577198  1.0
  P  P6  1  0.69828884  0.69458234  0.69238647  1.0
  P  P7  1  0.30541766  0.19238647  0.80171116  1.0
  P  P8  1  0.19238647  0.69828884  0.80541766  1.0
  P  P9  1  0.80577198  0.19422802  0.69422802  1.0
  P  P10  1  0.30171116  0.30541766  0.30761353  1.0
  P  P11  1  0.69458234  0.80761353  0.19828884  1.0
  Pt  Pt12  1  0.42194004  0.83885065  0.15250058  1.0
  Pt  Pt13  1  0.57777636  0.34605085  0.33747698  1.0
  Pt  Pt14  1  0.07709126  0.15860623  0.65459039  1.0
  Pt  Pt15  1  0.92423120  0.65697069  0.84481089  1.0
  Pt  Pt16  1  0.16252302  0.42222364  0.84605085  1.0
  Pt  Pt17  1  0.34749942  0.57805996  0.33885065  1.0
  Pt  Pt18  1  0.65518911  0.07576880  0.15697069  1.0
  Pt  Pt19  1  0.84540961  0.92290874  0.65860623  1.0
  Pt  Pt20  1  0.84139377  0.15459039  0.42290874  1.0
  Pt  Pt21  1  0.34302931  0.34481089  0.57576880  1.0
  Pt  Pt22  1  0.16114935  0.65250058  0.07805996  1.0
  Pt  Pt23  1  0.65394915  0.83747698  0.92222364  1.0
  Pt  Pt24  1  0.57805996  0.16114935  0.84749942  1.0
  Pt  Pt25  1  0.42222364  0.65394915  0.66252302  1.0
  Pt  Pt26  1  0.92290874  0.84139377  0.34540961  1.0
  Pt  Pt27  1  0.07576880  0.34302931  0.15518911  1.0
  Pt  Pt28  1  0.83747698  0.57777636  0.15394915  1.0
  Pt  Pt29  1  0.65250058  0.42194004  0.66114935  1.0
  Pt  Pt30  1  0.34481089  0.92423120  0.84302931  1.0
  Pt  Pt31  1  0.15459039  0.07709126  0.34139377  1.0
  Pt  Pt32  1  0.15860623  0.84540961  0.57709126  1.0
  Pt  Pt33  1  0.65697069  0.65518911  0.42423120  1.0
  Pt  Pt34  1  0.83885065  0.34749942  0.92194004  1.0
  Pt  Pt35  1  0.34605085  0.16252302  0.07777636  1.0

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