KNb2Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631304 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

KNb2Se

MP-ID

mp-631304

Elements

Sites

Density

6.5410

g/cm³

Volume

77.14

Å³

Cell a

4.7783

Cell b

4.7783

Cell c

4.7783

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 10)

2θ	d (Å)	I	hkl
22.79	3.9014	3.7	(1,1,1)
26.38	3.3788	6.7	(1,1,0)
37.65	2.3891	100.0	(2,1,1)
44.47	2.0375	2.1	(2,2,1)
46.56	1.9507	2.0	(2,2,2)
54.30	1.6894	16.7	(2,2,0)
61.35	1.5110	2.6	(3,2,1)
67.96	1.3794	33.1	(3,1,0)
80.38	1.1946	10.3	(4,2,2)
86.39	1.1263	1.2	(4,3,3)

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Energy Properties

Formation Energy/atom

1.15356

eV/atom

Energy/atom

-5.05392

eV/atom

Energy above Hull

1.8787

eV/atom

Uncorrected Energy

-4.9359

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1488

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.656%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6131

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.394

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.500

Related Tasks

Related computation task IDs (5)

aaadnvcp aaadwnyq aaadxnss aaaetduo aaafjbdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631304

Reference Citation

The crystal structure and related material properties of KNb2Se were obtained from the Materials Project database (MP-ID: mp-631304, 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_KNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77826842
_cell_length_b   4.77826842
_cell_length_c   4.77826842
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Se
_chemical_formula_sum   'K1 Nb2 Se1'
_cell_volume   77.14301870
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.75000000  0.75000000  0.75000000  1.0
  Nb  Nb2  1  0.25000000  0.25000000  0.25000000  1.0
  Se  Se3  1  0.50000000  0.50000000  0.50000000  1.0

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