Sr3CuPtO6

High-Entropy Materials HEA

MP-ID: mp-6595 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sr3CuPtO6

MP-ID

mp-6595

Elements

Sites

Density

6.5023

g/cm³

Volume

315.39

Å³

Cell a

6.8332

Cell b

6.8332

Cell c

6.7604

α Angle

89.20

β Angle

89.20

γ Angle

92.12

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
12.97	6.8278	1.2	(1,0,0)
18.03	4.9205	16.6	(1,-1,0)
18.34	4.8387	43.8	(1,0,1)
18.61	4.7691	45.0	(1,0,-1)
18.72	4.7406	26.0	(1,1,0)
22.35	3.9780	1.5	(1,-1,1)
26.10	3.4139	8.1	(2,0,0)
26.37	3.3795	1.5	(0,0,2)
28.80	3.1000	3.4	(2,-1,0)
29.13	3.0652	5.4	(2,0,1)
29.32	3.0464	2.8	(1,0,2)
29.48	3.0297	40.3	(2,0,-1)
29.66	3.0115	17.1	(1,0,-2)
29.69	3.0090	17.1	(2,1,0)
31.67	2.8248	100.0	(2,-1,1)
31.84	2.8108	6.7	(2,-1,-1)
32.13	2.7858	10.0	(1,-1,2)
32.22	2.7784	48.8	(1,1,2)
32.33	2.7687	5.0	(2,1,1)
32.81	2.7296	14.2	(2,1,-1)
32.85	2.7261	6.9	(1,1,-2)
37.16	2.4193	2.1	(2,0,2)
37.72	2.3846	25.4	(2,0,-2)
37.96	2.3703	17.4	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.23713

eV/atom

Energy/atom

-6.32217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.9474

eV/atom

Volume/atom

14.34

Å³

c/a Ratio

0.9894

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3196

J/mol·K

Ω Parameter

9.7928

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0835

smaller = more stable mixing

VEC

4.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.595

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpeog aaadrhia aaadzavp aaaesklk aaafwutc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6595

Reference Citation

The crystal structure and related material properties of Sr3CuPtO6 were obtained from the Materials Project database (MP-ID: mp-6595, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr3CuPtO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83323541
_cell_length_b   6.83323541
_cell_length_c   6.76044239
_cell_angle_alpha   89.20068106
_cell_angle_beta   89.20068106
_cell_angle_gamma   92.12221616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3CuPtO6
_chemical_formula_sum   'Sr6 Cu2 Pt2 O12'
_cell_volume   315.38578496
_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
  Sr  Sr0  1  0.09808900  0.90191100  0.75000000  1.0
  Sr  Sr1  1  0.90191100  0.09808900  0.25000000  1.0
  Sr  Sr2  1  0.75947300  0.61017400  0.12279400  1.0
  Sr  Sr3  1  0.38982600  0.24052700  0.37720600  1.0
  Sr  Sr4  1  0.24052700  0.38982600  0.87720600  1.0
  Sr  Sr5  1  0.61017400  0.75947300  0.62279400  1.0
  Cu  Cu6  1  0.69385800  0.30614200  0.75000000  1.0
  Cu  Cu7  1  0.30614200  0.69385800  0.25000000  1.0
  Pt  Pt8  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt9  1  0.50000000  0.00000000  0.00000000  1.0
  O  O10  1  0.28202200  0.60686100  0.53668700  1.0
  O  O11  1  0.39313900  0.71797800  0.96331300  1.0
  O  O12  1  0.71797800  0.39313900  0.46331300  1.0
  O  O13  1  0.60686100  0.28202200  0.03668700  1.0
  O  O14  1  0.07796200  0.21790300  0.56896800  1.0
  O  O15  1  0.78209700  0.92203800  0.93103200  1.0
  O  O16  1  0.92203800  0.78209700  0.43103200  1.0
  O  O17  1  0.21790300  0.07796200  0.06896800  1.0
  O  O18  1  0.10400100  0.47819300  0.21484800  1.0
  O  O19  1  0.52180700  0.89599900  0.28515200  1.0
  O  O20  1  0.47819300  0.10400100  0.71484800  1.0
  O  O21  1  0.89599900  0.52180700  0.78515200  1.0

Get direct link