K3TiCl6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-657234 · Space group: P2_1/c (#14)
Basic Information
Formula
K3TiCl6
MP-ID
mp-657234
Elements
3
Sites
40
Density
1.9064
g/cm³
Volume
1,316.56
ų
Cell a
6.6135
Å
Cell b
14.4756
Å
Cell c
14.8368
Å
α Angle
67.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 6.43 | 13.7522 | 24.9 | (0,0,1) |
| 12.32 | 7.1850 | 26.6 | (0,2,1) |
| 12.87 | 6.8761 | 18.1 | (0,0,2) |
| 13.20 | 6.7087 | 34.0 | (0,2,0) |
| 14.58 | 6.0749 | 67.9 | (0,2,2) |
| 14.86 | 5.9601 | 5.4 | (1,0,1) |
| 14.93 | 5.9320 | 10.9 | (1,1,0) |
| 16.74 | 5.2968 | 2.1 | (0,2,-1) |
| 17.23 | 5.1453 | 2.7 | (1,1,-1) |
| 18.06 | 4.9128 | 62.8 | (1,1,2) |
| 18.23 | 4.8660 | 5.5 | (1,2,1) |
| 18.62 | 4.7666 | 3.0 | (1,0,2) |
| 18.84 | 4.7098 | 1.2 | (1,2,0) |
| 19.84 | 4.4739 | 26.5 | (1,2,2) |
| 21.34 | 4.1629 | 77.0 | (1,1,-2) |
| 21.49 | 4.1343 | 5.8 | (1,2,-1) |
| 21.70 | 4.0947 | 15.6 | (0,2,-2) |
| 22.46 | 3.9590 | 1.0 | (1,1,3) |
| 23.24 | 3.8275 | 13.8 | (1,2,3) |
| 23.47 | 3.7905 | 59.3 | (1,3,2) |
| 23.61 | 3.7675 | 1.2 | (1,0,3) |
| 24.02 | 3.7048 | 1.4 | (1,3,0) |
| 24.26 | 3.6692 | 59.7 | (0,2,4) |
| 24.85 | 3.5831 | 42.8 | (0,4,1) |
Energy Properties
Formation Energy/atom
-2.04511
eV/atom
Energy/atom
-4.28319
eV/atom
Energy above Hull
0.1401
eV/atom
Uncorrected Energy
-3.9148
eV/atom
Volume/atom
32.91
ų
c/a Ratio
2.2434
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5756
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.001960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.171%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0764
smaller = more stable mixing
VEC
3.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.438
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-657234
Reference Citation
The crystal structure and related material properties of K3TiCl6 were obtained from the Materials Project database (MP-ID: mp-657234, 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_K3TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61351200
_cell_length_b 14.47555500
_cell_length_c 14.83678775
_cell_angle_alpha 67.95632105
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TiCl6
_chemical_formula_sum 'K12 Ti4 Cl24'
_cell_volume 1316.55559190
_cell_formula_units_Z 4
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 0.01396100 0.06707300 0.74243100 1.0
K K1 1 0.51684800 0.68505300 0.37545500 1.0
K K2 1 0.95602100 0.30889600 0.85452900 1.0
K K3 1 0.01684800 0.81494700 0.62454500 1.0
K K4 1 0.51396100 0.43292700 0.25756900 1.0
K K5 1 0.45602100 0.19110400 0.14547100 1.0
K K6 1 0.54397900 0.80889600 0.85452900 1.0
K K7 1 0.98603900 0.93292700 0.25756900 1.0
K K8 1 0.04397900 0.69110400 0.14547100 1.0
K K9 1 0.48315200 0.31494700 0.62454500 1.0
K K10 1 0.48603900 0.56707300 0.74243100 1.0
K K11 1 0.98315200 0.18505300 0.37545500 1.0
Ti Ti12 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti13 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti14 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti15 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl16 1 0.65948500 0.11039500 0.85865500 1.0
Cl Cl17 1 0.93255200 0.14878200 0.18316100 1.0
Cl Cl18 1 0.51891400 0.83252700 0.63536700 1.0
Cl Cl19 1 0.32943700 0.91895100 0.40631700 1.0
Cl Cl20 1 0.01891400 0.66747300 0.36463300 1.0
Cl Cl21 1 0.17056300 0.41895100 0.40631700 1.0
Cl Cl22 1 0.30671000 0.53624500 0.56157000 1.0
Cl Cl23 1 0.84051500 0.61039500 0.85865500 1.0
Cl Cl24 1 0.74339300 0.38604700 0.01813600 1.0
Cl Cl25 1 0.34051500 0.88960500 0.14134500 1.0
Cl Cl26 1 0.82943700 0.58104900 0.59368300 1.0
Cl Cl27 1 0.48108600 0.16747300 0.36463300 1.0
Cl Cl28 1 0.69329000 0.46375500 0.43843000 1.0
Cl Cl29 1 0.80671000 0.96375500 0.43843000 1.0
Cl Cl30 1 0.75660700 0.88604700 0.01813600 1.0
Cl Cl31 1 0.98108600 0.33252700 0.63536700 1.0
Cl Cl32 1 0.15948500 0.38960500 0.14134500 1.0
Cl Cl33 1 0.25660700 0.61395300 0.98186400 1.0
Cl Cl34 1 0.56744800 0.64878200 0.18316100 1.0
Cl Cl35 1 0.43255200 0.35121800 0.81683900 1.0
Cl Cl36 1 0.67056300 0.08104900 0.59368300 1.0
Cl Cl37 1 0.19329000 0.03624500 0.56157000 1.0
Cl Cl38 1 0.06744800 0.85121800 0.81683900 1.0
Cl Cl39 1 0.24339300 0.11395300 0.98186400 1.0
