K3Ti2Cl9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295546 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Ti2Cl9

MP-ID

mp-3295546

Elements

Sites

Density

2.3915

g/cm³

Volume

738.93

Å³

Cell a

7.0255

Cell b

7.0255

Cell c

17.2871

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

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
10.23	8.6435	9.5	(0,0,0,2)
14.56	6.0842	20.0	(1,0,-1,0)
15.44	5.7392	81.2	(1,0,-1,1)
20.55	4.3218	2.6	(0,0,0,4)
25.36	3.5127	21.0	(2,-1,-1,0)
27.41	3.2543	1.5	(2,-1,-1,2)
29.36	3.0421	2.7	(2,0,-2,0)
29.72	3.0060	30.5	(1,0,-1,5)
29.82	2.9961	7.8	(2,0,-2,1)
31.04	2.8812	37.4	(0,0,0,6)
31.17	2.8696	83.2	(2,0,-2,2)
33.30	2.6902	100.0	(2,0,-2,3)
34.44	2.6040	3.7	(1,0,-1,6)
36.11	2.4876	80.0	(2,0,-2,4)
39.17	2.2996	1.4	(3,-1,-2,0)
39.45	2.2839	40.1	(2,0,-2,5)
39.53	2.2795	8.5	(3,-1,-2,1)
40.49	2.2277	8.2	(2,-1,-1,6)
43.25	2.0919	2.6	(2,0,-2,6)
44.49	2.0363	1.9	(1,0,-1,8)
44.68	2.0281	4.2	(3,0,-3,0)
47.42	1.9173	16.7	(2,0,-2,7)
47.48	1.9148	18.3	(3,-1,-2,5)
49.53	1.8405	3.6	(2,-1,-1,8)

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Energy Properties

Formation Energy/atom

-1.98606

eV/atom

Energy/atom

-9.07907

eV/atom

Energy above Hull

0.0133

eV/atom

Uncorrected Energy

-9.0791

eV/atom

Volume/atom

26.39

Å³

c/a Ratio

2.4606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.603%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0056

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295546

Reference Citation

The crystal structure and related material properties of K3Ti2Cl9 were obtained from the Materials Project database (MP-ID: mp-3295546, 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_K3Ti2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02546949
_cell_length_b   7.02546931
_cell_length_c   17.28708836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000085
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Ti2Cl9
_chemical_formula_sum   'K6 Ti4 Cl18'
_cell_volume   738.92978497
_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  0.06655532  1.0
  K  K1  1  0.33333300  0.66666700  0.43581173  1.0
  K  K2  1  0.00000000  0.00000000  0.25177860  1.0
  K  K3  1  0.00000000  0.00000000  0.75177860  1.0
  K  K4  1  0.66666700  0.33333300  0.93581173  1.0
  K  K5  1  0.66666700  0.33333300  0.56655532  1.0
  Ti  Ti6  1  0.33333300  0.66666700  0.83918627  1.0
  Ti  Ti7  1  0.33333300  0.66666700  0.66279745  1.0
  Ti  Ti8  1  0.66666700  0.33333300  0.33918627  1.0
  Ti  Ti9  1  0.66666700  0.33333300  0.16279745  1.0
  Cl  Cl10  1  0.17021526  0.82978474  0.59046994  1.0
  Cl  Cl11  1  0.17030824  0.82969176  0.91164087  1.0
  Cl  Cl12  1  0.00729237  0.50364618  0.75098073  1.0
  Cl  Cl13  1  0.49635382  0.99270763  0.75098073  1.0
  Cl  Cl14  1  0.17030824  0.34061547  0.91164087  1.0
  Cl  Cl15  1  0.17021526  0.34043152  0.59046994  1.0
  Cl  Cl16  1  0.49635382  0.50364618  0.75098073  1.0
  Cl  Cl17  1  0.65938453  0.82969176  0.91164087  1.0
  Cl  Cl18  1  0.65956848  0.82978474  0.59046994  1.0
  Cl  Cl19  1  0.34061547  0.17030824  0.41164087  1.0
  Cl  Cl20  1  0.34043152  0.17021526  0.09046994  1.0
  Cl  Cl21  1  0.50364618  0.49635382  0.25098073  1.0
  Cl  Cl22  1  0.82978474  0.65956848  0.09046994  1.0
  Cl  Cl23  1  0.82969176  0.65938453  0.41164087  1.0
  Cl  Cl24  1  0.50364618  0.00729237  0.25098073  1.0
  Cl  Cl25  1  0.99270763  0.49635382  0.25098073  1.0
  Cl  Cl26  1  0.82978474  0.17021526  0.09046994  1.0
  Cl  Cl27  1  0.82969176  0.17030824  0.41164087  1.0

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