K2NbCl3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674326 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

K2NbCl3

MP-ID

mp-674326

Elements

Sites

Density

2.0398

g/cm³

Volume

2,258.73

Å³

Cell a

7.3310

Cell b

7.5548

Cell c

41.5438

α Angle

91.13

β Angle

97.94

γ Angle

82.39

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
2.15	41.1454	11.4	(0,0,1)
4.30	20.5727	40.1	(0,0,2)
6.44	13.7151	22.3	(0,0,3)
8.60	10.2864	24.3	(0,0,4)
10.75	8.2291	77.8	(0,0,5)
11.82	7.4882	1.5	(0,1,0)
12.01	7.3690	11.6	(0,1,-1)
12.02	7.3654	1.4	(0,1,1)
12.19	7.2610	7.6	(1,0,-1)
12.30	7.1981	72.9	(1,0,0)
12.46	7.1039	2.3	(1,0,-2)
12.57	7.0398	13.4	(0,1,-2)
12.59	7.0334	7.6	(0,1,2)
12.77	6.9313	3.7	(1,0,1)
12.91	6.8576	3.7	(0,0,6)
13.09	6.7658	21.7	(1,0,-3)
13.46	6.5763	1.3	(0,1,-3)
13.48	6.5685	12.4	(0,1,3)
13.58	6.5219	2.8	(1,0,2)
14.02	6.3174	35.8	(1,0,-4)
14.62	6.0580	2.6	(0,1,-4)
14.64	6.0499	23.5	(0,1,4)
14.66	6.0426	3.7	(1,0,3)
15.07	5.8779	5.9	(0,0,7)

Get direct link

Energy Properties

Formation Energy/atom

-1.24059

eV/atom

Energy/atom

-4.22553

eV/atom

Energy above Hull

0.6695

eV/atom

Uncorrected Energy

-3.9185

eV/atom

Volume/atom

37.65

Å³

c/a Ratio

5.6669

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.4556

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0720

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.265

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.500

Related Tasks

Related computation task IDs (1)

aaabmjnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674326

Reference Citation

The crystal structure and related material properties of K2NbCl3 were obtained from the Materials Project database (MP-ID: mp-674326, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_K2NbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33102170
_cell_length_b   7.55478606
_cell_length_c   41.54384005
_cell_angle_alpha   91.12782100
_cell_angle_beta   97.94122719
_cell_angle_gamma   82.38866405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbCl3
_chemical_formula_sum   'K20 Nb10 Cl30'
_cell_volume   2258.73177945
_cell_formula_units_Z   10
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  0.19719019  0.11214122  0.17272593  1.0
  K  K1  1  0.94403237  0.01213543  0.55699494  1.0
  K  K2  1  0.03612791  0.06331962  0.35794250  1.0
  K  K3  1  -0.00440390  0.00807420  0.75817602  1.0
  K  K4  1  0.95001826  0.96997614  0.95665542  1.0
  K  K5  1  0.53760866  0.51880591  0.05263755  1.0
  K  K6  1  0.60862700  0.56644700  0.25326807  1.0
  K  K7  1  0.46645792  0.53447493  0.43460933  1.0
  K  K8  1  0.60095618  0.52924960  0.65094700  1.0
  K  K9  1  0.51433587  0.49754947  0.84567212  1.0
  K  K10  1  0.45849674  0.49715429  0.15904440  1.0
  K  K11  1  0.30745686  0.45239013  0.32250672  1.0
  K  K12  1  0.53108274  0.56706357  0.54516043  1.0
  K  K13  1  0.61120185  0.51413023  0.74647785  1.0
  K  K14  1  0.56814450  0.52780652  0.94919629  1.0
  K  K15  1  0.95106617  0.01854323  0.06239287  1.0
  K  K16  1  0.01153011  0.09653195  0.25949780  1.0
  K  K17  1  0.02331555  0.09514022  0.44663205  1.0
  K  K18  1  0.95433808  0.00293969  0.65243965  1.0
  K  K19  1  0.98108309  0.97773898  0.85551902  1.0
  Nb  Nb20  1  0.47634202  0.04011309  -0.00043276  1.0
  Nb  Nb21  1  0.71824357  0.00254516  0.15428969  1.0
  Nb  Nb22  1  0.58849190  0.82657206  0.35698028  1.0
  Nb  Nb23  1  0.44492821  0.01539886  0.60513695  1.0
  Nb  Nb24  1  0.49623055  0.98835970  0.78969333  1.0
  Nb  Nb25  1  0.97385598  0.47956148  0.11405803  1.0
  Nb  Nb26  1  0.77826366  0.55308620  0.35903724  1.0
  Nb  Nb27  1  0.01131222  0.52198454  0.50468750  1.0
  Nb  Nb28  1  0.10782172  0.50571182  0.72813131  1.0
  Nb  Nb29  1  0.03526285  0.47090842  0.91347141  1.0
  Cl  Cl30  1  0.25444091  0.68165292  0.89778098  1.0
  Cl  Cl31  1  0.30075779  0.87702956  0.03499403  1.0
  Cl  Cl32  1  0.34258484  0.93458293  0.30898507  1.0
  Cl  Cl33  1  0.36984181  0.88597575  0.40028726  1.0
  Cl  Cl34  1  0.35884436  0.98622351  0.54407933  1.0
  Cl  Cl35  1  0.36615940  0.89329432  0.65506071  1.0
  Cl  Cl36  1  0.24803113  0.17205780  0.81627596  1.0
  Cl  Cl37  1  0.26304731  0.23566815  0.95438742  1.0
  Cl  Cl38  1  0.74340295  0.25046611  0.11366605  1.0
  Cl  Cl39  1  0.77762053  0.33095078  0.30959826  1.0
  Cl  Cl40  1  0.79945996  0.29022821  0.50027645  1.0
  Cl  Cl41  1  0.78679800  0.25657699  0.90370627  1.0
  Cl  Cl42  1  0.87802831  0.29049812  0.70315246  1.0
  Cl  Cl43  1  0.74516669  0.23122363  0.19991591  1.0
  Cl  Cl44  1  0.73018404  0.24672729  0.00231850  1.0
  Cl  Cl45  1  0.65847673  0.25002458  0.59570279  1.0
  Cl  Cl46  1  0.68804447  0.30240296  0.39060150  1.0
  Cl  Cl47  1  0.71633162  0.22569886  0.80072603  1.0
  Cl  Cl48  1  0.66483181  0.78042132  0.19544633  1.0
  Cl  Cl49  1  0.73712188  0.77780617  0.00910281  1.0
  Cl  Cl50  1  0.74362289  0.76799707  0.60170039  1.0
  Cl  Cl51  1  0.84848588  0.78611277  0.40390904  1.0
  Cl  Cl52  1  0.77745797  0.75453734  0.79800381  1.0
  Cl  Cl53  1  0.76862352  0.77618928  0.10924293  1.0
  Cl  Cl54  1  0.84403995  0.78678569  0.31763429  1.0
  Cl  Cl55  1  0.85615055  0.81956760  0.49181846  1.0
  Cl  Cl56  1  0.86000992  0.74874135  0.70399473  1.0
  Cl  Cl57  1  0.77494825  0.72355965  0.89771928  1.0
  Cl  Cl58  1  0.25377219  0.37856387  0.23514610  1.0
  Cl  Cl59  1  0.14829554  0.40858178  0.38633791  1.0

Get direct link