KPt3

Traditional Materials TRA

MP-ID: mp-1185053 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

KPt3

MP-ID

mp-1185053

Elements

Sites

Density

12.2648

g/cm³

Volume

169.06

Å³

Cell a

6.5267

Cell b

6.5267

Cell c

4.5828

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.68	5.6523	67.2	(1,0,-1,0)
25.01	3.5598	5.7	(1,0,-1,1)
27.33	3.2634	4.7	(2,-1,-1,0)
31.66	2.8262	24.3	(2,0,-2,0)
37.38	2.4055	100.0	(2,0,-2,1)
39.32	2.2914	24.1	(0,0,0,2)
42.31	2.1364	6.4	(3,-1,-2,0)
42.57	2.1235	11.6	(1,0,-1,2)
46.92	1.9363	24.3	(3,-1,-2,1)
48.31	1.8841	4.2	(3,0,-3,0)
48.55	1.8753	2.2	(2,-1,-1,2)
51.33	1.7799	12.6	(2,0,-2,2)
52.51	1.7426	21.7	(3,0,-3,1)
56.39	1.6317	11.9	(4,-2,-2,0)
59.12	1.5626	4.7	(3,-1,-2,2)
63.97	1.4553	3.8	(3,0,-3,2)
66.13	1.4131	1.5	(4,0,-4,0)
69.63	1.3503	5.8	(4,0,-4,1)
70.01	1.3439	16.0	(2,0,-2,3)
70.90	1.3291	8.0	(4,-2,-2,2)
70.90	1.3291	4.0	(2,2,-4,2)
72.96	1.2967	12.5	(5,-2,-3,0)
76.69	1.2426	6.0	(3,-1,-2,3)
79.73	1.2028	2.7	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.42356

eV/atom

Energy/atom

-39.69680

eV/atom

Energy above Hull

0.4352

eV/atom

Uncorrected Energy

-4.3958

eV/atom

Volume/atom

21.13

Å³

c/a Ratio

0.7022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (5)

aaadoggj aaadvvox aaadxijl aaaeqdle aaafbdsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185053

Reference Citation

The crystal structure and related material properties of KPt3 were obtained from the Materials Project database (MP-ID: mp-1185053, 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_KPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52670223
_cell_length_b   6.52670223
_cell_length_c   4.58279100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPt3
_chemical_formula_sum   'K2 Pt6'
_cell_volume   169.06288327
_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  0.66666700  0.33333300  0.25000000  1.0
  K  K1  1  0.33333300  0.66666700  0.75000000  1.0
  Pt  Pt2  1  0.86125500  0.13874500  0.75000000  1.0
  Pt  Pt3  1  0.27749000  0.13874500  0.75000000  1.0
  Pt  Pt4  1  0.86125500  0.72251000  0.75000000  1.0
  Pt  Pt5  1  0.13874500  0.86125500  0.25000000  1.0
  Pt  Pt6  1  0.72251000  0.86125500  0.25000000  1.0
  Pt  Pt7  1  0.13874500  0.27749000  0.25000000  1.0

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