K2UTe3

High-Entropy Materials HEA

MP-ID: mp-10434 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

K2UTe3

MP-ID

mp-10434

Elements

Sites

Density

5.0556

g/cm³

Volume

459.20

Å³

Cell a

8.0007

Cell b

8.0108

Cell c

8.7067

α Angle

81.01

β Angle

71.77

γ Angle

60.04

Space Group

C2/m

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
10.70	8.2696	100.0	(0,0,1)
12.75	6.9404	18.5	(0,1,0)
13.28	6.6656	15.5	(1,1,0)
13.28	6.6656	15.5	(1,0,0)
14.60	6.0664	11.2	(1,1,1)
14.60	6.0664	11.2	(1,0,1)
16.68	5.3162	6.4	(0,1,1)
16.68	5.3162	6.4	(0,1,-1)
19.26	4.6084	2.7	(1,1,-1)
19.26	4.6084	2.7	(1,0,-1)
21.97	4.0461	1.1	(1,1,2)
21.97	4.0461	1.1	(1,0,2)
22.49	3.9535	6.1	(2,1,1)
22.50	3.9520	7.3	(1,2,0)
22.50	3.9520	7.3	(1,-1,0)
26.43	3.3723	80.3	(2,1,2)
26.53	3.3594	79.3	(1,2,-1)
26.53	3.3594	79.3	(1,-1,-1)
29.45	3.0332	1.9	(2,2,2)
29.45	3.0332	1.9	(2,0,2)
31.58	2.8334	3.8	(2,2,-1)
31.58	2.8334	3.8	(2,0,-1)
33.67	2.6619	13.5	(2,1,3)
33.72	2.6581	4.0	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.26006

eV/atom

Energy/atom

-29.29844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2984

eV/atom

Volume/atom

38.27

Å³

c/a Ratio

1.0882

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5777

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpews aaaelrmp aaaerphq aaaezpxd aaafygyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10434

Reference Citation

The crystal structure and related material properties of K2UTe3 were obtained from the Materials Project database (MP-ID: mp-10434, 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_K2UTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00068668
_cell_length_b   8.01077452
_cell_length_c   8.70668806
_cell_angle_alpha   81.01175955
_cell_angle_beta   71.76860997
_cell_angle_gamma   60.04154406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2UTe3
_chemical_formula_sum   'K4 U2 Te6'
_cell_volume   459.19755836
_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  0.65423540  0.69152901  0.50000018  1.0
  K  K1  1  0.34576460  0.30847099  0.49999982  1.0
  K  K2  1  0.00000000  -0.00000000  0.50000000  1.0
  K  K3  1  0.50000000  -0.00000000  0.00000000  1.0
  U  U4  1  0.83218596  0.33562929  -0.00000040  1.0
  U  U5  1  0.16781404  0.66437071  0.00000040  1.0
  Te  Te6  1  0.20234187  0.99999773  0.78613349  1.0
  Te  Te7  1  0.57385251  0.37144529  0.78281971  1.0
  Te  Te8  1  0.94530023  0.62855189  0.78281745  1.0
  Te  Te9  1  0.42614749  0.62855471  0.21718029  1.0
  Te  Te10  1  0.05469977  0.37144811  0.21718255  1.0
  Te  Te11  1  0.79765813  0.00000227  0.21386651  1.0

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