K3(TcO4)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293326 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K3(TcO4)2

MP-ID

mp-3293326

Elements

Sites

Density

3.3711

g/cm³

Volume

217.37

Å³

Cell a

7.8729

Cell b

7.8729

Cell c

7.8729

α Angle

44.43

β Angle

44.43

γ Angle

44.43

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
12.50	7.0832	1.1	(1,1,1)
17.70	5.0100	53.5	(1,0,0)
19.14	4.6381	7.8	(1,0,1)
19.14	4.6381	3.9	(1,1,0)
24.05	3.6996	8.7	(1,2,1)
24.05	3.6996	17.4	(2,1,1)
25.15	3.5416	12.8	(2,2,2)
27.19	3.2793	100.0	(2,2,1)
30.02	2.9764	99.4	(1,0,-1)
32.63	2.7440	5.7	(2,1,0)
34.28	2.6158	2.3	(2,3,2)
34.28	2.6158	4.7	(3,2,2)
35.07	2.5589	4.5	(1,-1,1)
35.07	2.5589	2.2	(1,1,-1)
35.85	2.5050	1.8	(2,0,0)
38.11	2.3612	2.2	(3,3,2)
39.55	2.2786	2.1	(3,1,2)
40.95	2.2039	45.5	(3,1,1)
46.21	1.9646	19.5	(3,4,3)
46.21	1.9646	9.7	(4,3,3)
46.82	1.9404	3.0	(2,-1,0)
46.82	1.9404	3.0	(2,0,-1)
49.26	1.8497	2.1	(4,3,2)
49.85	1.8293	3.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.90173

eV/atom

Energy/atom

-10.96053

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9605

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

61.328%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1139

smaller = more stable mixing

VEC

3.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293326

Reference Citation

The crystal structure and related material properties of K3(TcO4)2 were obtained from the Materials Project database (MP-ID: mp-3293326, 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_K3(TcO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87293340
_cell_length_b   7.87293385
_cell_length_c   7.87293370
_cell_angle_alpha   44.42651068
_cell_angle_beta   44.42650627
_cell_angle_gamma   44.42651687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3(TcO4)2
_chemical_formula_sum   'K3 Tc2 O8'
_cell_volume   217.37053059
_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  0.30242215  0.30242215  0.30242215  1.0
  K  K1  1  0.69757785  0.69757785  0.69757785  1.0
  K  K2  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc3  1  0.90443615  0.90443615  0.90443615  1.0
  Tc  Tc4  1  0.09556385  0.09556385  0.09556385  1.0
  O  O5  1  0.77423147  0.77423147  0.24903483  1.0
  O  O6  1  0.22576853  0.75096517  0.22576853  1.0
  O  O7  1  0.82284464  0.82284464  0.82284464  1.0
  O  O8  1  0.17715536  0.17715536  0.17715536  1.0
  O  O9  1  0.22576853  0.22576853  0.75096517  1.0
  O  O10  1  0.77423147  0.24903483  0.77423147  1.0
  O  O11  1  0.75096517  0.22576853  0.22576853  1.0
  O  O12  1  0.24903483  0.77423147  0.77423147  1.0

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