KTl

Traditional Materials TRA

MP-ID: mp-1079544 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

KTl

MP-ID

mp-1079544

Elements

Sites

Density

5.1534

g/cm³

Volume

313.82

Å³

Cell a

5.3610

Cell b

5.3610

Cell c

12.6086

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
14.05	6.3043	100.0	(0,0,0,2)
19.12	4.6427	2.4	(1,0,-1,0)
19.12	4.6427	1.2	(1,-1,0,0)
20.38	4.3568	33.6	(1,0,-1,1)
23.80	3.7384	18.3	(1,0,-1,2)
28.31	3.1522	17.0	(0,0,0,4)
28.65	3.1158	51.0	(1,0,-1,3)
33.43	2.6805	22.2	(1,1,-2,0)
33.43	2.6805	44.3	(2,-1,-1,0)
34.39	2.6079	8.8	(1,0,-1,4)
36.42	2.4668	62.0	(2,-1,-1,2)
39.47	2.2830	4.5	(2,0,-2,1)
39.47	2.2830	2.2	(2,-2,0,1)
40.72	2.2159	8.5	(1,0,-1,5)
41.45	2.1784	2.8	(2,0,-2,2)
41.45	2.1784	1.4	(2,-2,0,2)
43.04	2.1014	10.7	(0,0,0,6)
44.36	2.0420	10.5	(1,1,-2,4)
44.36	2.0420	21.1	(2,-1,-1,4)
44.59	2.0320	9.9	(2,0,-2,3)
44.59	2.0320	5.0	(2,-2,0,3)
48.72	1.8692	3.3	(2,0,-2,4)
52.66	1.7380	4.1	(3,-1,-2,1)
52.66	1.7380	2.0	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.05341

eV/atom

Energy/atom

-1.80483

eV/atom

Energy above Hull

0.0502

eV/atom

Uncorrected Energy

-29.7439

eV/atom

Volume/atom

39.23

Å³

c/a Ratio

2.3519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0336

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

Binary Alloy

Matrix Element

K · 0.500

Related Tasks

Related computation task IDs (5)

aaadmzpd aaadsxdn aaaelyze aaaetylr aaafsexh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079544

Reference Citation

The crystal structure and related material properties of KTl were obtained from the Materials Project database (MP-ID: mp-1079544, 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_KTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36096706
_cell_length_b   5.36096706
_cell_length_c   12.60858829
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl
_chemical_formula_sum   'K4 Tl4'
_cell_volume   313.82203068
_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  0.33333300  0.66666700  0.40648055  1.0
  K  K1  1  0.66666700  0.33333300  0.59351945  1.0
  K  K2  1  0.66666700  0.33333300  0.90648055  1.0
  K  K3  1  0.33333300  0.66666700  0.09351945  1.0
  Tl  Tl4  1  -0.00000000  0.00000000  0.25000000  1.0
  Tl  Tl5  1  -0.00000000  0.00000000  0.75000000  1.0
  Tl  Tl6  1  0.33333300  0.66666700  0.75000000  1.0
  Tl  Tl7  1  0.66666700  0.33333300  0.25000000  1.0

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