K3Tm

Traditional Materials TRA

MP-ID: mp-1185140 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Tm

MP-ID

mp-1185140

Elements

Sites

Density

2.1035

g/cm³

Volume

451.90

Å³

Cell a

8.5855

Cell b

8.5855

Cell c

7.0791

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
11.90	7.4353	22.7	(1,0,-1,0)
17.30	5.1270	49.7	(1,0,-1,1)
20.69	4.2928	23.4	(2,-1,-1,0)
23.94	3.7176	22.9	(2,0,-2,0)
25.16	3.5396	27.0	(0,0,0,2)
27.09	3.2914	100.0	(2,0,-2,1)
27.92	3.1959	6.5	(1,0,-1,2)
31.84	2.8103	3.0	(3,-1,-2,0)
32.79	2.7309	15.3	(2,-1,-1,2)
34.33	2.6120	22.3	(3,-1,-2,1)
35.00	2.5635	11.1	(2,0,-2,2)
35.00	2.5635	5.5	(2,-2,0,2)
36.25	2.4784	3.9	(3,0,-3,0)
36.25	2.4784	2.0	(3,-3,0,0)
40.09	2.2492	6.5	(1,0,-1,3)
41.01	2.2009	3.2	(3,-1,-2,2)
42.10	2.1464	19.3	(4,-2,-2,0)
43.91	2.0622	2.0	(4,-1,-3,0)
44.63	2.0302	4.5	(3,0,-3,2)
44.63	2.0302	2.2	(3,-3,0,2)
45.53	1.9923	23.0	(2,0,-2,3)
45.83	1.9799	9.2	(4,-1,-3,1)
49.01	1.8588	3.0	(4,0,-4,0)
49.68	1.8353	23.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.58011

eV/atom

Energy/atom

-12.71385

eV/atom

Energy above Hull

0.5801

eV/atom

Uncorrected Energy

-1.3716

eV/atom

Volume/atom

56.49

Å³

c/a Ratio

0.8245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8261

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001830

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

0.441

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (2)

aaaduxgy aaadzsjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185140

Reference Citation

The crystal structure and related material properties of K3Tm were obtained from the Materials Project database (MP-ID: mp-1185140, 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_K3Tm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58552546
_cell_length_b   8.58552546
_cell_length_c   7.07913800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Tm
_chemical_formula_sum   'K6 Tm2'
_cell_volume   451.90254737
_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  0.17158400  0.34316800  0.25000000  1.0
  K  K1  1  0.65683200  0.82841600  0.25000000  1.0
  K  K2  1  0.17158400  0.82841600  0.25000000  1.0
  K  K3  1  0.82841600  0.65683200  0.75000000  1.0
  K  K4  1  0.34316800  0.17158400  0.75000000  1.0
  K  K5  1  0.82841600  0.17158400  0.75000000  1.0
  Tm  Tm6  1  0.33333300  0.66666700  0.75000000  1.0
  Tm  Tm7  1  0.66666700  0.33333300  0.25000000  1.0

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