K(Cu2Sb)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078005 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K(Cu2Sb)2

MP-ID

mp-1078005

Elements

Sites

Density

6.1925

g/cm³

Volume

143.95

Å³

Cell a

9.4703

Cell b

9.4703

Cell c

9.4703

α Angle

26.02

β Angle

26.02

γ Angle

26.02

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
9.67	9.1448	100.0	(1,1,1)
19.41	4.5724	6.7	(2,2,2)
24.98	3.5653	10.4	(1,1,0)
27.43	3.2510	9.1	(1,1,2)
27.43	3.2510	18.3	(2,1,1)
29.15	3.0632	2.2	(2,2,1)
29.30	3.0483	9.6	(3,3,3)
33.34	2.6874	2.8	(2,2,3)
33.34	2.6874	5.7	(3,2,2)
35.73	2.5127	18.4	(3,3,2)
40.99	2.2021	13.0	(3,3,4)
40.99	2.2021	26.0	(4,3,3)
42.40	2.1317	39.4	(1,0,-1)
42.40	2.1317	19.7	(1,-1,0)
43.60	2.0760	10.8	(2,1,0)
43.60	2.0760	5.4	(2,0,1)
43.80	2.0667	1.0	(4,4,3)
47.03	1.9320	1.4	(2,1,3)
47.03	1.9320	1.4	(3,2,1)
47.03	1.9320	1.4	(3,1,2)
49.77	1.8322	6.4	(4,4,5)
49.77	1.8322	12.8	(5,4,4)
49.84	1.8296	1.1	(2,0,0)
51.25	1.7826	1.6	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.16111

eV/atom

Energy/atom

-14.56369

eV/atom

Energy above Hull

0.0067

eV/atom

Uncorrected Energy

-14.5637

eV/atom

Volume/atom

20.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.9406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.307%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4008

smaller = more stable mixing

VEC

7.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.696

Family

Cu-based Alloy

Matrix Element

Cu · 0.571

Related Tasks

Related computation task IDs (5)

aaadmtth aaaemmoa aaaeunmh aaaezshr aaafdelw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078005

Reference Citation

The crystal structure and related material properties of K(Cu2Sb)2 were obtained from the Materials Project database (MP-ID: mp-1078005, 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_K(Cu2Sb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47024934
_cell_length_b   9.47024934
_cell_length_c   9.47025027
_cell_angle_alpha   26.01638143
_cell_angle_beta   26.01638143
_cell_angle_gamma   26.01637718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(Cu2Sb)2
_chemical_formula_sum   'K1 Cu4 Sb2'
_cell_volume   143.94625887
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.85581879  0.85581879  0.85581879  1.0
  Cu  Cu2  1  0.14418121  0.14418121  0.14418121  1.0
  Cu  Cu3  1  0.54613276  0.54613276  0.54613276  1.0
  Cu  Cu4  1  0.45386724  0.45386724  0.45386724  1.0
  Sb  Sb5  1  0.75866127  0.75866127  0.75866127  1.0
  Sb  Sb6  1  0.24133873  0.24133873  0.24133873  1.0

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