K3Tb

Traditional Materials TRA

MP-ID: mp-1185125 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Tb

MP-ID

mp-1185125

Elements

Sites

Density

1.9965

g/cm³

Volume

459.47

Å³

Cell a

8.6384

Cell b

8.6384

Cell c

7.1098

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
11.83	7.4811	30.9	(1,0,-1,0)
17.21	5.1537	67.3	(1,0,-1,1)
20.56	4.3192	31.8	(2,-1,-1,0)
23.79	3.7405	34.4	(2,0,-2,0)
25.05	3.5549	40.3	(0,0,0,2)
26.93	3.3104	100.0	(2,0,-2,1)
26.93	3.3104	50.0	(2,-2,0,1)
27.78	3.2108	8.9	(1,0,-1,2)
31.64	2.8276	4.1	(3,-1,-2,0)
32.62	2.7448	20.7	(2,-1,-1,2)
34.12	2.6274	30.3	(3,-1,-2,1)
34.82	2.5768	24.9	(2,0,-2,2)
36.02	2.4937	5.3	(3,0,-3,0)
36.02	2.4937	2.7	(3,-3,0,0)
39.90	2.2593	8.8	(1,0,-1,3)
40.78	2.2129	4.3	(3,-1,-2,2)
41.83	2.1596	28.9	(4,-2,-2,0)
43.62	2.0749	1.9	(4,-1,-3,0)
44.37	2.0415	9.1	(3,0,-3,2)
45.30	2.0020	34.3	(2,0,-2,3)
45.54	1.9918	12.5	(4,-1,-3,1)
48.69	1.8703	4.5	(4,0,-4,0)
49.38	1.8457	34.9	(4,-2,-2,2)
50.23	1.8163	10.6	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.57924

eV/atom

Energy/atom

-11.74107

eV/atom

Energy above Hull

0.5792

eV/atom

Uncorrected Energy

-1.4122

eV/atom

Volume/atom

57.43

Å³

c/a Ratio

0.8231

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8227

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003970

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)

aaadujcz aaadzrve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185125

Reference Citation

The crystal structure and related material properties of K3Tb were obtained from the Materials Project database (MP-ID: mp-1185125, 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_K3Tb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63841762
_cell_length_b   8.63841762
_cell_length_c   7.10983700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Tb
_chemical_formula_sum   'K6 Tb2'
_cell_volume   459.47160843
_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  0.17133600  0.34267200  0.25000000  1.0
  K  K1  1  0.65732800  0.82866400  0.25000000  1.0
  K  K2  1  0.17133600  0.82866400  0.25000000  1.0
  K  K3  1  0.82866400  0.65732800  0.75000000  1.0
  K  K4  1  0.34267200  0.17133600  0.75000000  1.0
  K  K5  1  0.82866400  0.17133600  0.75000000  1.0
  Tb  Tb6  1  0.33333300  0.66666700  0.75000000  1.0
  Tb  Tb7  1  0.66666700  0.33333300  0.25000000  1.0

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