K2Tc

Traditional Materials TRA

MP-ID: mp-1084834 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

K2Tc

MP-ID

mp-1084834

Elements

Sites

Density

2.1617

g/cm³

Volume

406.05

Å³

Cell a

4.9448

Cell b

9.7376

Cell c

9.7376

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
17.94	4.9448	4.9	(1,0,-1,0)
18.22	4.8688	57.1	(0,1,-1,1)
20.82	4.2656	37.2	(1,1,-2,0)
21.07	4.2165	1.3	(0,2,-2,0)
25.68	3.4693	49.3	(1,1,-2,1)
27.81	3.2084	100.0	(1,2,-3,0)
27.99	3.1874	19.7	(0,2,-2,1)
31.83	2.8110	57.5	(0,3,-3,0)
33.45	2.6790	61.9	(1,2,-3,1)
36.34	2.4724	23.6	(2,0,-2,0)
36.78	2.4437	4.8	(1,3,-4,0)
36.92	2.4344	16.6	(0,2,-2,2)
38.49	2.3389	4.1	(0,3,-3,1)
40.94	2.2045	14.8	(2,1,-3,1)
41.34	2.1841	2.1	(1,2,-3,2)
42.77	2.1143	10.7	(1,3,-4,1)
42.90	2.1082	1.6	(0,4,-4,0)
46.48	1.9536	8.4	(2,2,-4,1)
46.85	1.9393	1.3	(1,4,-5,0)
49.07	1.8565	32.3	(2,3,-5,0)
49.53	1.8402	18.4	(0,4,-4,1)
50.67	1.8017	35.6	(1,3,-4,2)
52.77	1.7347	11.8	(2,2,-4,2)
53.10	1.7247	6.7	(1,4,-5,1)

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Energy Properties

Formation Energy/atom

1.57228

eV/atom

Energy/atom

-11.09478

eV/atom

Energy above Hull

1.5723

eV/atom

Uncorrected Energy

-2.6215

eV/atom

Volume/atom

45.12

Å³

c/a Ratio

1.9692

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8660

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Binary Alloy

Matrix Element

K · 0.667

Related Tasks

Related computation task IDs (5)

aaadngra aaadtbjh aaaetyit aaaezsei aaafinpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084834

Reference Citation

The crystal structure and related material properties of K2Tc were obtained from the Materials Project database (MP-ID: mp-1084834, 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_K2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94483600
_cell_length_b   9.73755388
_cell_length_c   9.73755388
_cell_angle_alpha   119.99999921
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Tc
_chemical_formula_sum   'K6 Tc3'
_cell_volume   406.05258098
_cell_formula_units_Z   3
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  0.59077300  0.59077300  1.0
  K  K1  1  0.00000000  0.00000000  0.40922700  1.0
  K  K2  1  0.00000000  0.40922700  0.00000000  1.0
  K  K3  1  0.50000000  0.25859800  0.25859800  1.0
  K  K4  1  0.50000000  0.00000000  0.74140200  1.0
  K  K5  1  0.50000000  0.74140200  0.00000000  1.0
  Tc  Tc6  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc7  1  0.50000000  0.66666700  0.33333300  1.0
  Tc  Tc8  1  0.50000000  0.33333300  0.66666700  1.0

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