KCrCl3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-998397 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

KCrCl3

MP-ID

mp-998397

Elements

Sites

Density

2.6793

g/cm³

Volume

244.75

Å³

Cell a

7.0018

Cell b

7.0018

Cell c

7.0018

α Angle

60.37

β Angle

60.37

γ Angle

60.37

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
17.87	4.9647	59.9	(1,1,0)
25.30	3.5204	34.6	(1,0,-1)
25.44	3.5008	41.2	(2,1,1)
29.83	2.9953	22.3	(2,1,0)
31.14	2.8717	30.1	(2,0,0)
31.14	2.8717	15.0	(0,0,2)
31.38	2.8505	18.5	(2,2,2)
36.19	2.4824	100.0	(2,0,2)
36.19	2.4824	50.0	(2,2,0)
39.45	2.2840	7.9	(2,0,-1)
40.54	2.2253	10.2	(2,1,-1)
40.73	2.2153	16.6	(3,2,1)
44.58	2.0325	14.9	(2,-1,-1)
44.67	2.0287	12.9	(3,1,0)
44.67	2.0287	6.5	(1,0,3)
44.93	2.0175	8.1	(3,3,2)
47.58	1.9113	1.4	(3,0,2)
47.58	1.9113	2.8	(3,2,0)
51.95	1.7602	12.4	(2,-2,0)
51.95	1.7602	24.9	(2,0,-2)
52.26	1.7504	44.8	(4,2,2)
54.53	1.6829	6.6	(2,-1,-2)
54.53	1.6829	3.3	(2,1,-2)
54.75	1.6765	2.7	(4,2,1)

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Energy Properties

Formation Energy/atom

-1.72946

eV/atom

Energy/atom

-4.99547

eV/atom

Energy above Hull

0.0199

eV/atom

Uncorrected Energy

-4.6271

eV/atom

Volume/atom

24.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032680

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

35.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9774

smaller = more stable mixing

VEC

4.400

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)

aaadtxry aaadwzsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998397

Reference Citation

The crystal structure and related material properties of KCrCl3 were obtained from the Materials Project database (MP-ID: mp-998397, 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_KCrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00184001
_cell_length_b   7.00184001
_cell_length_c   7.00183967
_cell_angle_alpha   60.36852347
_cell_angle_beta   60.36852347
_cell_angle_gamma   60.36852729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrCl3
_chemical_formula_sum   'K2 Cr2 Cl6'
_cell_volume   244.75224917
_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  0.73935000  0.73935000  0.73935000  1.0
  K  K1  1  0.23935000  0.23935000  0.23935000  1.0
  Cr  Cr2  1  0.99533600  0.99533600  0.99533600  1.0
  Cr  Cr3  1  0.49533600  0.49533600  0.49533600  1.0
  Cl  Cl4  1  0.74589200  0.20089000  0.29003200  1.0
  Cl  Cl5  1  0.20089000  0.29003200  0.74589200  1.0
  Cl  Cl6  1  0.29003200  0.74589200  0.20089000  1.0
  Cl  Cl7  1  0.79003200  0.70089000  0.24589200  1.0
  Cl  Cl8  1  0.24589200  0.79003200  0.70089000  1.0
  Cl  Cl9  1  0.70089000  0.24589200  0.79003200  1.0

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