K3Nb

Traditional Materials TRA

MP-ID: mp-976409 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Nb

MP-ID

mp-976409

Elements

Sites

Density

1.7745

g/cm³

Volume

393.40

Å³

Cell a

8.2918

Cell b

8.2918

Cell c

6.6070

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
12.33	7.1809	13.1	(1,0,-1,0)
18.25	4.8621	13.8	(1,0,-1,1)
21.43	4.1459	8.7	(2,-1,-1,0)
24.80	3.5905	23.7	(2,0,-2,0)
26.99	3.3035	25.7	(0,0,0,2)
28.29	3.1547	100.0	(2,0,-2,1)
29.77	3.0012	3.3	(1,0,-1,2)
34.72	2.5836	5.2	(2,-1,-1,2)
35.77	2.5106	10.3	(3,-1,-2,1)
36.98	2.4311	15.6	(2,0,-2,2)
37.58	2.3936	1.3	(3,0,-3,0)
40.07	2.2505	1.0	(3,0,-3,1)
42.96	2.1055	1.7	(1,0,-1,3)
43.67	2.0730	6.0	(2,2,-4,0)
43.67	2.0730	12.0	(4,-2,-2,0)
46.87	1.9383	2.1	(3,0,-3,2)
47.69	1.9069	3.1	(4,-1,-3,1)
48.49	1.8773	20.2	(2,0,-2,3)
50.86	1.7952	1.8	(4,0,-4,0)
52.09	1.7559	20.6	(4,-2,-2,2)
52.85	1.7324	14.6	(4,0,-4,1)
53.59	1.7102	1.1	(2,1,-3,3)
53.59	1.7102	2.2	(3,-1,-2,3)
53.74	1.7056	1.4	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

1.14116

eV/atom

Energy/atom

-9.55606

eV/atom

Energy above Hull

1.1412

eV/atom

Uncorrected Energy

-2.2170

eV/atom

Volume/atom

49.17

Å³

c/a Ratio

0.7968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.2194

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025980

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 (3)

aaacdoxg aaaduyhl aaadwvhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976409

Reference Citation

The crystal structure and related material properties of K3Nb were obtained from the Materials Project database (MP-ID: mp-976409, 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_K3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29178349
_cell_length_b   8.29178349
_cell_length_c   6.60698300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Nb
_chemical_formula_sum   'K6 Nb2'
_cell_volume   393.39582455
_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  0.17707700  0.35415400  0.25000000  1.0
  K  K1  1  0.64584600  0.82292300  0.25000000  1.0
  K  K2  1  0.17707700  0.82292300  0.25000000  1.0
  K  K3  1  0.82292300  0.64584600  0.75000000  1.0
  K  K4  1  0.35415400  0.17707700  0.75000000  1.0
  K  K5  1  0.82292300  0.17707700  0.75000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.75000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.25000000  1.0

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