K(FeTe)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068789 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

K(FeTe)2

MP-ID

mp-1068789

Elements

Sites

Density

5.4728

g/cm³

Volume

123.18

Å³

Cell a

8.6323

Cell b

8.6323

Cell c

8.6323

α Angle

154.03

β Angle

154.03

γ Angle

37.06

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.81	8.1849	54.7	(1,1,-1)
21.72	4.0924	3.2	(2,2,-2)
23.57	3.7749	31.1	(1,0,0)
28.22	3.1618	100.0	(2,1,-1)
32.64	2.7432	14.6	(0,0,1)
34.48	2.6010	11.0	(1,1,0)
35.89	2.5020	10.3	(3,2,-2)
39.55	2.2786	56.5	(2,2,-1)
44.27	2.0462	12.0	(4,4,-4)
45.28	2.0028	17.4	(4,3,-3)
46.84	1.9397	29.6	(1,-1,1)
46.97	1.9344	30.5	(3,3,-2)
48.21	1.8874	5.2	(2,0,0)
52.19	1.7528	1.6	(3,1,-1)
53.08	1.7253	7.2	(1,0,1)
55.58	1.6534	28.6	(2,1,0)
56.07	1.6402	2.2	(4,4,-3)
56.19	1.6370	4.1	(5,5,-5)
60.38	1.5330	4.2	(3,2,-1)
66.41	1.4077	13.5	(5,3,-3)
67.19	1.3934	10.8	(4,3,-2)
67.40	1.3894	9.2	(6,5,-5)
68.40	1.3716	9.1	(0,0,2)
69.49	1.3527	1.6	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.45096

eV/atom

Energy/atom

-5.32257

eV/atom

Energy above Hull

0.1034

eV/atom

Uncorrected Energy

-5.1538

eV/atom

Volume/atom

24.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7427

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.510%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4737

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.400

Related Tasks

Related computation task IDs (5)

aaacivfv aaadcawb aaadweqv aaaeprqs aaafbjkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068789

Reference Citation

The crystal structure and related material properties of K(FeTe)2 were obtained from the Materials Project database (MP-ID: mp-1068789, 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(FeTe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63234056
_cell_length_b   8.63234056
_cell_length_c   8.63234056
_cell_angle_alpha   154.02904671
_cell_angle_beta   154.02904671
_cell_angle_gamma   37.05738708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(FeTe)2
_chemical_formula_sum   'K1 Fe2 Te2'
_cell_volume   123.18314585
_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
  Fe  Fe1  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.75000000  0.50000000  1.0
  Te  Te3  1  0.64030900  0.64030900  0.00000000  1.0
  Te  Te4  1  0.35969100  0.35969100  0.00000000  1.0

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