KTe3
Traditional Materials TRAMP-ID: mp-1185106 · Space group: P6_3/mmc (#194)
Basic Information
Formula
KTe3
MP-ID
mp-1185106
Elements
2
Sites
8
Density
5.4545
g/cm³
Volume
256.88
ų
Cell a
6.7823
Å
Cell b
6.7823
Å
Cell c
6.4483
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.08 | 5.8736 | 1.0 | (1,0,-1,0) |
| 20.45 | 4.3423 | 30.9 | (1,0,-1,1) |
| 26.28 | 3.3911 | 4.6 | (2,-1,-1,0) |
| 26.28 | 3.3911 | 2.3 | (1,1,-2,0) |
| 27.67 | 3.2242 | 57.1 | (0,0,0,2) |
| 30.44 | 2.9368 | 32.5 | (2,0,-2,0) |
| 33.53 | 2.6727 | 50.0 | (2,-2,0,1) |
| 33.53 | 2.6727 | 100.0 | (2,0,-2,1) |
| 38.53 | 2.3366 | 5.3 | (2,-1,-1,2) |
| 40.64 | 2.2200 | 2.0 | (3,-2,-1,0) |
| 40.64 | 2.2200 | 3.9 | (3,-1,-2,0) |
| 41.60 | 2.1711 | 9.1 | (2,-2,0,2) |
| 41.60 | 2.1711 | 18.2 | (2,0,-2,2) |
| 43.09 | 2.0991 | 1.5 | (3,-1,-2,1) |
| 44.91 | 2.0185 | 4.2 | (1,0,-1,3) |
| 46.38 | 1.9579 | 1.3 | (3,0,-3,0) |
| 48.60 | 1.8734 | 3.1 | (3,0,-3,1) |
| 49.87 | 1.8285 | 4.4 | (3,-1,-2,2) |
| 49.87 | 1.8285 | 2.2 | (2,1,-3,2) |
| 52.78 | 1.7345 | 13.4 | (2,-2,0,3) |
| 52.78 | 1.7345 | 26.9 | (2,0,-2,3) |
| 54.09 | 1.6956 | 15.8 | (4,-2,-2,0) |
| 54.09 | 1.6956 | 7.9 | (2,2,-4,0) |
| 54.86 | 1.6735 | 1.6 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.43742
eV/atom
Energy/atom
-21.00491
eV/atom
Energy above Hull
0.1020
eV/atom
Uncorrected Energy
-2.8143
eV/atom
Volume/atom
32.11
ų
c/a Ratio
0.9508
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Binary Alloy
Matrix Element
Te · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185106
Reference Citation
The crystal structure and related material properties of KTe3 were obtained from the Materials Project database (MP-ID: mp-1185106, 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_KTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78228106
_cell_length_b 6.78228106
_cell_length_c 6.44832000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001034
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTe3
_chemical_formula_sum 'K2 Te6'
_cell_volume 256.87907817
_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 0.75000000 1.0
K K1 1 0.66666700 0.33333300 0.25000000 1.0
Te Te2 1 0.82395600 0.17604400 0.75000000 1.0
Te Te3 1 0.35208800 0.17604400 0.75000000 1.0
Te Te4 1 0.82395600 0.64791200 0.75000000 1.0
Te Te5 1 0.17604400 0.82395600 0.25000000 1.0
Te Te6 1 0.64791200 0.82395600 0.25000000 1.0
Te Te7 1 0.17604400 0.35208800 0.25000000 1.0
