KBPt3Au

高熵材料 HEA

MP-ID: mp-3295668 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

KBPt3Au

MP-ID

mp-3295668

Elements

Sites

Density

13.4536

g/cm³

Volume

205.41

Å³

Cell a

5.6338

Cell b

5.6338

Cell c

7.4731

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.18	4.8790	71.0	(0,1,-1,0)
18.18	4.8790	71.0	(1,0,-1,0)
18.18	4.8790	71.0	(1,-1,0,0)
21.75	4.0854	1.1	(0,1,-1,1)
21.75	4.0854	1.1	(1,0,-1,1)
21.75	4.0854	1.1	(1,-1,0,1)
23.81	3.7365	20.5	(0,0,0,2)
30.13	2.9665	4.6	(0,1,-1,2)
30.13	2.9665	4.6	(1,0,-1,2)
30.13	2.9665	4.6	(1,-1,0,2)
34.01	2.6359	32.1	(1,1,-2,1)
34.01	2.6359	32.1	(1,-2,1,1)
34.01	2.6359	32.1	(2,-1,-1,1)
36.06	2.4910	100.0	(0,0,0,3)
36.84	2.4395	51.2	(0,2,-2,0)
36.84	2.4395	51.2	(2,0,-2,0)
36.84	2.4395	51.2	(2,-2,0,0)
38.83	2.3191	29.7	(0,2,-2,1)
38.83	2.3191	29.7	(2,0,-2,1)
38.83	2.3191	29.7	(2,-2,0,1)
40.09	2.2493	47.6	(1,1,-2,2)
40.09	2.2493	47.6	(1,-2,1,2)
40.09	2.2493	47.6	(2,-1,-1,2)
40.67	2.2186	20.8	(0,1,-1,3)

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Energy Properties

Formation Energy/atom

-0.39663

eV/atom

Energy/atom

-36.79876

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7988

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.3265

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.0095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.320%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5644

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295668

Reference Citation

The crystal structure and related material properties of KBPt3Au were obtained from the Materials Project database (MP-ID: mp-3295668, 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_KBPt3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63378320
_cell_length_b   5.63379165
_cell_length_c   7.47304947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99982385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBPt3Au
_chemical_formula_sum   'K2 B2 Pt6 Au2'
_cell_volume   205.41406265
_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
  K  K0  1  0.00000000  0.00000000  0.50000000  1.0
  K  K1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.33333836  0.66666164  0.00000000  1.0
  B  B3  1  0.66666164  0.33333836  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.19337794  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.80662206  1.0
  Pt  Pt6  1  0.00000000  0.50000000  0.19337694  1.0
  Pt  Pt7  1  0.00000000  0.50000000  0.80662306  1.0
  Pt  Pt8  1  0.50000000  0.50000000  0.19337952  1.0
  Pt  Pt9  1  0.50000000  0.50000000  0.80662048  1.0
  Au  Au10  1  0.33333776  0.66666124  0.50000000  1.0
  Au  Au11  1  0.66666224  0.33333876  0.50000000  1.0

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