K(TeMo)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103956 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

K(TeMo)3

MP-ID

mp-1103956

Elements

Sites

Density

6.1260

g/cm³

Volume

384.76

Å³

Cell a

9.8257

Cell b

9.8257

Cell c

4.6018

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.40	8.5093	100.0	(1,0,-1,0)
18.06	4.9129	2.1	(2,-1,-1,0)
26.54	3.3586	32.7	(2,-1,-1,1)
27.74	3.2162	17.3	(3,-1,-2,0)
28.57	3.1240	8.3	(2,0,-2,1)
31.54	2.8364	5.7	(3,-3,0,0)
31.54	2.8364	2.9	(3,0,-3,0)
34.01	2.6362	19.6	(3,-1,-2,1)
36.58	2.4564	1.8	(2,-4,2,0)
36.58	2.4564	3.7	(4,-2,-2,0)
37.24	2.4146	3.8	(3,0,-3,1)
38.13	2.3601	11.7	(4,-1,-3,0)
39.15	2.3009	19.0	(0,0,0,2)
40.62	2.2211	7.3	(1,0,-1,2)
41.68	2.1670	34.5	(4,-2,-2,1)
42.49	2.1273	2.0	(4,0,-4,0)
43.07	2.1000	32.0	(4,-1,-3,1)
46.52	1.9522	4.4	(5,-2,-3,0)
48.66	1.8713	2.4	(2,-3,1,2)
48.66	1.8713	4.8	(3,-1,-2,2)
50.80	1.7972	5.5	(5,-3,-2,1)
50.80	1.7972	8.8	(5,-2,-3,1)
51.12	1.7869	4.3	(3,0,-3,2)
54.66	1.6793	3.5	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.58939

eV/atom

Energy/atom

-23.51595

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5160

eV/atom

Volume/atom

27.48

Å³

c/a Ratio

0.4683

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4592

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnfai aaadrjlj aaaekrel aaaerpwk aaafdbxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103956

Reference Citation

The crystal structure and related material properties of K(TeMo)3 were obtained from the Materials Project database (MP-ID: mp-1103956, 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

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Raw CIF Data

# generated using pymatgen
data_K(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82571743
_cell_length_b   9.82571782
_cell_length_c   4.60181361
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(TeMo)3
_chemical_formula_sum   'K2 Te6 Mo6'
_cell_volume   384.75847176
_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  0.33333300  0.66666700  0.25000000  1.0
  K  K1  1  0.66666700  0.33333300  0.75000000  1.0
  Te  Te2  1  0.35847406  0.05984067  0.25000000  1.0
  Te  Te3  1  0.94015933  0.29863139  0.25000000  1.0
  Te  Te4  1  0.70136861  0.64152594  0.25000000  1.0
  Te  Te5  1  0.29863139  0.35847406  0.75000000  1.0
  Te  Te6  1  0.05984067  0.70136861  0.75000000  1.0
  Te  Te7  1  0.64152594  0.94015933  0.75000000  1.0
  Mo  Mo8  1  0.13904456  0.16743615  0.25000000  1.0
  Mo  Mo9  1  0.02839158  0.86095544  0.25000000  1.0
  Mo  Mo10  1  0.83256385  0.97160842  0.25000000  1.0
  Mo  Mo11  1  0.16743615  0.02839158  0.75000000  1.0
  Mo  Mo12  1  0.97160842  0.13904456  0.75000000  1.0
  Mo  Mo13  1  0.86095544  0.83256385  0.75000000  1.0

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