KPPt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293977 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

KPPt

MP-ID

mp-3293977

Elements

Sites

Density

6.5362

g/cm³

Volume

269.46

Å³

Cell a

6.4590

Cell b

6.4590

Cell c

6.4590

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
19.44	4.5672	80.1	(1,1,0)
23.86	3.7291	32.3	(1,1,1)
27.62	3.2295	4.1	(2,0,0)
30.96	2.8885	100.0	(2,1,0)
34.00	2.6369	83.4	(2,1,1)
41.96	2.1530	11.2	(2,2,1)
44.35	2.0425	24.0	(3,1,0)
46.64	1.9475	13.3	(3,1,1)
48.85	1.8645	16.1	(2,2,2)
50.98	1.7914	20.6	(3,2,0)
53.05	1.7262	52.1	(3,2,1)
57.03	1.6147	15.3	(4,0,0)
58.96	1.5665	12.0	(3,2,2)
60.85	1.5224	8.2	(4,1,1)
62.70	1.4818	12.1	(3,3,1)
64.52	1.4443	1.2	(4,2,0)
66.32	1.4095	18.0	(4,2,1)
68.09	1.3771	5.6	(3,3,2)
71.57	1.3184	4.0	(4,2,2)
73.28	1.2918	3.9	(4,3,0)
74.98	1.2667	12.8	(4,3,1)
76.66	1.2430	11.8	(5,1,1)
80.00	1.1994	19.6	(5,2,0)
81.65	1.1792	8.6	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.75394

eV/atom

Energy/atom

-22.92329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9233

eV/atom

Volume/atom

22.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

K · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.6548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.776%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6680

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.958

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293977

Reference Citation

The crystal structure and related material properties of KPPt were obtained from the Materials Project database (MP-ID: mp-3293977, 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_KPPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45896134
_cell_length_b   6.45896134
_cell_length_c   6.45896134
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPPt
_chemical_formula_sum   'K4 P4 Pt4'
_cell_volume   269.45612182
_cell_formula_units_Z   4
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  0.87411569  0.87411569  0.87411569  1.0
  K  K1  1  0.62588431  0.12588431  0.37411569  1.0
  K  K2  1  0.12588431  0.37411569  0.62588431  1.0
  K  K3  1  0.37411569  0.62588431  0.12588431  1.0
  P  P4  1  0.59613525  0.59613525  0.59613525  1.0
  P  P5  1  0.90386475  0.40386475  0.09613525  1.0
  P  P6  1  0.40386475  0.09613525  0.90386475  1.0
  P  P7  1  0.09613525  0.90386475  0.40386475  1.0
  Pt  Pt8  1  0.14736931  0.14736931  0.14736931  1.0
  Pt  Pt9  1  0.35263069  0.85263069  0.64736931  1.0
  Pt  Pt10  1  0.85263069  0.64736931  0.35263069  1.0
  Pt  Pt11  1  0.64736931  0.35263069  0.85263069  1.0

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