KCoCl3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1001793 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

KCoCl3

MP-ID

mp-1001793

Elements

Sites

Density

2.8985

g/cm³

Volume

234.19

Å³

Cell a

6.8880

Cell b

6.8880

Cell c

6.8880

α Angle

60.60

β Angle

60.60

γ Angle

60.60

Space Group

R3c

Point Group

Crystal System

Trigonal

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
18.13	4.8921	49.1	(1,1,0)
25.64	3.4750	27.8	(1,0,-1)
25.87	3.4437	10.8	(1,1,2)
25.87	3.4437	21.5	(2,1,1)
30.27	2.9525	14.3	(2,1,0)
31.58	2.8330	22.4	(2,0,0)
31.97	2.7993	9.4	(2,2,2)
36.74	2.4461	100.0	(2,2,0)
39.99	2.2543	5.0	(2,0,-1)
41.11	2.1958	9.1	(2,1,-1)
41.42	2.1800	13.6	(3,2,1)
45.20	2.0063	3.9	(1,1,-2)
45.20	2.0063	7.7	(2,-1,-1)
45.34	2.0002	15.5	(3,1,0)
45.77	1.9823	6.5	(3,3,2)
48.32	1.8836	2.7	(3,2,0)
52.68	1.7375	25.3	(2,0,-2)
53.20	1.7219	30.0	(4,2,2)
55.30	1.6611	6.3	(2,1,-2)
55.68	1.6509	1.1	(4,2,1)
55.93	1.6441	1.3	(4,3,2)
56.18	1.6373	5.7	(3,0,-1)
56.43	1.6307	1.1	(1,1,4)
56.92	1.6178	2.2	(4,3,3)

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Energy Properties

Formation Energy/atom

-1.42710

eV/atom

Energy/atom

-4.18918

eV/atom

Energy above Hull

0.0878

eV/atom

Uncorrected Energy

-3.8208

eV/atom

Volume/atom

23.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9480

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadveln aaadwzxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001793

Reference Citation

The crystal structure and related material properties of KCoCl3 were obtained from the Materials Project database (MP-ID: mp-1001793, 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_KCoCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88799912
_cell_length_b   6.88799912
_cell_length_c   6.88799949
_cell_angle_alpha   60.59571006
_cell_angle_beta   60.59571006
_cell_angle_gamma   60.59570643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoCl3
_chemical_formula_sum   'K2 Co2 Cl6'
_cell_volume   234.19010166
_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  0.73985200  0.73985200  0.73985200  1.0
  K  K1  1  0.23985200  0.23985200  0.23985200  1.0
  Co  Co2  1  0.99516100  0.99516100  0.99516100  1.0
  Co  Co3  1  0.49516100  0.49516100  0.49516100  1.0
  Cl  Cl4  1  0.74558300  0.19992600  0.29097800  1.0
  Cl  Cl5  1  0.19992600  0.29097800  0.74558300  1.0
  Cl  Cl6  1  0.29097800  0.74558300  0.19992600  1.0
  Cl  Cl7  1  0.79097800  0.69992600  0.24558300  1.0
  Cl  Cl8  1  0.24558300  0.79097800  0.69992600  1.0
  Cl  Cl9  1  0.69992600  0.24558300  0.79097800  1.0

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