KMnTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10286 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

KMnTe2

MP-ID

mp-10286

Elements

Sites

Density

4.3052

g/cm³

Volume

134.70

Å³

Cell a

7.7767

Cell b

7.7767

Cell c

7.7767

α Angle

147.58

β Angle

147.58

γ Angle

46.51

Space Group

I-4m2

Point Group

-42m

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
12.39	7.1449	12.5	(1,1,-1)
21.39	4.1544	39.3	(1,0,-1)
24.92	3.5725	6.2	(2,2,-2)
27.80	3.2089	100.0	(2,1,-2)
29.08	3.0702	32.0	(1,-1,0)
31.72	2.8208	1.3	(2,0,-1)
37.68	2.3872	5.8	(3,2,-3)
37.77	2.3816	3.3	(3,3,-3)
38.67	2.3285	30.1	(3,1,-2)
41.60	2.1710	26.1	(1,-1,1)
43.57	2.0772	2.3	(2,0,-2)
47.24	1.9241	9.8	(2,-1,-1)
48.37	1.8818	19.3	(4,2,-3)
49.11	1.8553	4.3	(3,1,-3)
49.33	1.8474	12.6	(4,3,-4)
50.77	1.7981	36.2	(3,0,-2)
51.14	1.7862	3.2	(4,4,-4)
57.37	1.6061	3.1	(4,1,-3)
57.44	1.6044	3.9	(4,2,-4)
59.91	1.5440	2.2	(5,3,-4)
60.29	1.5351	8.4	(2,-2,0)
62.26	1.4912	2.1	(5,4,-5)
64.74	1.4400	1.9	(2,-1,-2)
65.30	1.4290	1.8	(5,5,-5)

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Energy Properties

Formation Energy/atom

-0.76747

eV/atom

Energy/atom

-18.65148

eV/atom

Energy above Hull

0.0787

eV/atom

Uncorrected Energy

-4.6034

eV/atom

Volume/atom

33.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029690

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5253

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.416

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (5)

aaadmozp aaadsnvh aaadxetw aaaeujxt aaafxhhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10286

Reference Citation

The crystal structure and related material properties of KMnTe2 were obtained from the Materials Project database (MP-ID: mp-10286, 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_KMnTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77665383
_cell_length_b   7.77665383
_cell_length_c   7.77665383
_cell_angle_alpha   147.57904260
_cell_angle_beta   147.57904260
_cell_angle_gamma   46.50717345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnTe2
_chemical_formula_sum   'K1 Mn1 Te2'
_cell_volume   134.70097964
_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
  Mn  Mn1  1  0.75000000  0.25000000  0.50000000  1.0
  Te  Te2  1  0.35544700  0.35544700  0.00000000  1.0
  Te  Te3  1  0.64455300  0.64455300  0.00000000  1.0

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