K(Nb3Se4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292703 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

K(Nb3Se4)4

MP-ID

mp-3292703

Elements

Sites

Density

6.3798

g/cm³

Volume

629.18

Å³

Cell a

6.9977

Cell b

10.1981

Cell c

10.7732

α Angle

118.28

β Angle

108.98

γ Angle

90.00

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
10.02	8.8302	99.5	(0,1,-1)
10.02	8.8259	100.0	(0,1,0)
10.03	8.8166	99.5	(0,0,1)
17.39	5.0991	6.6	(0,2,-1)
17.41	5.0937	6.4	(0,1,-2)
17.42	5.0912	6.5	(0,1,1)
20.11	4.4151	4.9	(0,2,-2)
20.12	4.4129	5.0	(0,2,0)
20.14	4.4083	4.8	(0,0,2)
26.71	3.3376	4.3	(0,3,-1)
26.72	3.3358	4.3	(0,2,-3)
26.75	3.3324	4.3	(0,1,2)
27.42	3.2532	8.2	(2,1,-2)
27.42	3.2529	8.3	(2,-1,-1)
27.42	3.2528	5.3	(2,0,-2)
27.42	3.2525	5.2	(2,-1,0)
27.42	3.2523	5.2	(2,1,-1)
27.43	3.2515	8.3	(2,0,0)
30.37	2.9434	20.7	(0,3,-3)
30.38	2.9420	20.6	(0,3,0)
30.42	2.9389	20.3	(0,0,3)
31.00	2.8850	3.9	(2,2,-2)
31.00	2.8849	2.1	(2,-2,0)
31.00	2.8847	2.1	(2,1,-3)

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Energy Properties

Formation Energy/atom

-1.04463

eV/atom

Energy/atom

-19.38298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3830

eV/atom

Volume/atom

21.70

Å³

c/a Ratio

1.5395

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0089

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5212

smaller = more stable mixing

VEC

4.310

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.598

Family

Se-rich Multi-Component

Matrix Element

Se · 0.552

Related Tasks

Related computation task IDs (1)

aaahfiwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292703

Reference Citation

The crystal structure and related material properties of K(Nb3Se4)4 were obtained from the Materials Project database (MP-ID: mp-3292703, 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_K(Nb3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99770058
_cell_length_b   10.19810227
_cell_length_c   10.77322576
_cell_angle_alpha   118.27988358
_cell_angle_beta   108.98123600
_cell_angle_gamma   89.99842072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(Nb3Se4)4
_chemical_formula_sum   'K1 Nb12 Se16'
_cell_volume   629.18224762
_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  0.50000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.92854181  0.48835422  0.10565561  1.0
  Nb  Nb2  1  0.42665413  0.48618927  0.10454995  1.0
  Nb  Nb3  1  0.12745837  0.61699996  0.51249779  1.0
  Nb  Nb4  1  0.63636305  0.61791020  0.51351993  1.0
  Nb  Nb5  1  0.07091762  0.89548918  0.38161771  1.0
  Nb  Nb6  1  0.56235960  0.89559874  0.38291620  1.0
  Nb  Nb7  1  0.57334587  0.51381073  0.89545005  1.0
  Nb  Nb8  1  0.07145819  0.51164578  0.89434439  1.0
  Nb  Nb9  1  0.36363695  0.38208980  0.48648007  1.0
  Nb  Nb10  1  0.87254163  0.38300004  0.48750221  1.0
  Nb  Nb11  1  0.43764040  0.10440126  0.61708380  1.0
  Nb  Nb12  1  0.92908238  0.10451082  0.61838229  1.0
  Se  Se13  1  0.51548928  0.34223754  0.28298853  1.0
  Se  Se14  1  0.01419961  0.34058690  0.27947179  1.0
  Se  Se15  1  0.70470484  0.93868102  0.65915968  1.0
  Se  Se16  1  0.20231797  0.94103286  0.65758358  1.0
  Se  Se17  1  0.40361982  0.71727397  0.06025368  1.0
  Se  Se18  1  0.90590884  0.71914951  0.05944071  1.0
  Se  Se19  1  0.98580039  0.65941310  0.72052821  1.0
  Se  Se20  1  0.48451072  0.65776246  0.71701147  1.0
  Se  Se21  1  0.79768203  0.05896714  0.34241642  1.0
  Se  Se22  1  0.29529516  0.06131898  0.34084032  1.0
  Se  Se23  1  0.09409116  0.28085049  0.94055929  1.0
  Se  Se24  1  0.59638018  0.28272603  0.93974632  1.0
  Se  Se25  1  0.70778325  0.33394388  0.66611628  1.0
  Se  Se26  1  0.20864401  0.33285113  0.66719047  1.0
  Se  Se27  1  0.79135599  0.66714887  0.33280953  1.0
  Se  Se28  1  0.29221675  0.66605612  0.33388372  1.0

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