K3Ti

Traditional Materials TRA

MP-ID: mp-1185189 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Ti

MP-ID

mp-1185189

Elements

Sites

Density

1.3269

g/cm³

Volume

413.40

Å³

Cell a

8.3814

Cell b

8.3814

Cell c

6.7952

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
12.19	7.2585	2.2	(1,0,-1,0)
24.53	3.6293	23.5	(2,0,-2,0)
26.23	3.3976	26.7	(0,0,0,2)
27.87	3.2013	100.0	(2,0,-2,1)
35.28	2.5440	1.2	(3,-1,-2,1)
36.22	2.4803	15.7	(2,0,-2,2)
39.54	2.2793	1.2	(3,0,-3,1)
43.17	2.0954	17.4	(4,-2,-2,0)
47.31	1.9215	20.1	(2,0,-2,3)
50.28	1.8146	1.7	(4,0,-4,0)
51.22	1.7835	19.8	(4,-2,-2,2)
52.17	1.7532	9.2	(4,0,-4,1)
52.17	1.7532	4.6	(4,-4,0,1)
53.98	1.6988	2.9	(0,0,0,4)
57.58	1.6006	3.3	(4,0,-4,2)
60.14	1.5386	3.0	(2,0,-2,4)
65.96	1.4162	6.3	(4,0,-4,3)
68.39	1.3717	1.2	(6,-2,-4,0)
69.97	1.3446	3.2	(4,2,-6,1)
69.97	1.3446	6.5	(6,-2,-4,1)
71.49	1.3196	2.2	(2,2,-4,4)
71.49	1.3196	4.3	(4,-2,-2,4)
74.56	1.2727	3.0	(2,0,-2,5)
74.56	1.2727	1.5	(2,-2,0,5)

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Energy Properties

Formation Energy/atom

0.85710

eV/atom

Energy/atom

-6.89104

eV/atom

Energy above Hull

0.8571

eV/atom

Uncorrected Energy

-1.9496

eV/atom

Volume/atom

51.67

Å³

c/a Ratio

0.8107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3702

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (2)

aaaduxqr aaadzgfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185189

Reference Citation

The crystal structure and related material properties of K3Ti were obtained from the Materials Project database (MP-ID: mp-1185189, 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_K3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38143917
_cell_length_b   8.38143917
_cell_length_c   6.79517700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Ti
_chemical_formula_sum   'K6 Ti2'
_cell_volume   413.39824509
_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  0.17560400  0.35120900  0.25000000  1.0
  K  K1  1  0.64879100  0.82439600  0.25000000  1.0
  K  K2  1  0.17560400  0.82439600  0.25000000  1.0
  K  K3  1  0.82439600  0.64879100  0.75000000  1.0
  K  K4  1  0.35120900  0.17560400  0.75000000  1.0
  K  K5  1  0.82439600  0.17560400  0.75000000  1.0
  Ti  Ti6  1  0.33333300  0.66666700  0.75000000  1.0
  Ti  Ti7  1  0.66666700  0.33333300  0.25000000  1.0

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