K4MoRhCl12

High-Entropy Materials HEA

MP-ID: mp-3294062 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

K4MoRhCl12

MP-ID

mp-3294062

Elements

Sites

Density

2.7511

g/cm³

Volume

471.21

Å³

Cell a

6.8301

Cell b

6.8301

Cell c

10.1126

α Angle

90.00

β Angle

90.00

γ Angle

92.77

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
8.74	10.1126	2.4	(0,0,1)
15.67	5.6555	100.0	(1,0,1)
17.54	5.0563	14.3	(0,0,2)
17.94	4.9448	12.0	(1,-1,0)
18.83	4.7116	10.5	(1,1,0)
25.19	3.5353	13.6	(1,-1,2)
25.85	3.4470	12.6	(1,1,2)
26.12	3.4111	13.3	(2,0,0)
29.56	3.0221	11.6	(1,0,3)
30.05	2.9740	13.2	(2,-1,1)
31.16	2.8706	16.3	(2,1,1)
31.64	2.8278	46.4	(2,0,2)
32.14	2.7853	1.2	(1,-1,3)
32.66	2.7415	1.1	(1,1,3)
35.51	2.5282	32.2	(0,0,4)
36.34	2.4724	33.6	(2,-2,0)
37.51	2.3977	1.1	(2,0,3)
38.20	2.3558	29.3	(2,2,0)
39.41	2.2864	3.1	(2,-1,3)
40.06	2.2510	3.7	(1,-1,4)
40.29	2.2384	4.4	(2,1,3)
40.49	2.2277	3.5	(1,1,4)
40.62	2.2211	2.9	(2,-2,2)
40.67	2.2186	5.1	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.49463

eV/atom

Energy/atom

-9.72299

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7230

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

1.4806

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

13.3275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.514%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9620

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.274

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294062

Reference Citation

The crystal structure and related material properties of K4MoRhCl12 were obtained from the Materials Project database (MP-ID: mp-3294062, 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_K4MoRhCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83009120
_cell_length_b   6.83009120
_cell_length_c   10.11263927
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.76640307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4MoRhCl12
_chemical_formula_sum   'K4 Mo1 Rh1 Cl12'
_cell_volume   471.20631621
_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  0.77773331  1.0
  K  K1  1  0.00000000  0.50000000  0.22226669  1.0
  K  K2  1  0.50000000  0.00000000  0.22226669  1.0
  K  K3  1  0.00000000  0.50000000  0.77773331  1.0
  Mo  Mo4  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl6  1  0.00000000  0.00000000  0.76730043  1.0
  Cl  Cl7  1  0.50000000  0.50000000  0.26554595  1.0
  Cl  Cl8  1  0.74591799  0.74591799  0.50000000  1.0
  Cl  Cl9  1  0.24742804  0.24742804  0.00000000  1.0
  Cl  Cl10  1  0.73940088  0.26059912  0.50000000  1.0
  Cl  Cl11  1  0.23655675  0.76344325  0.00000000  1.0
  Cl  Cl12  1  0.00000000  0.00000000  0.23269957  1.0
  Cl  Cl13  1  0.50000000  0.50000000  0.73445405  1.0
  Cl  Cl14  1  0.25408201  0.25408201  0.50000000  1.0
  Cl  Cl15  1  0.75257196  0.75257196  0.00000000  1.0
  Cl  Cl16  1  0.26059912  0.73940088  0.50000000  1.0
  Cl  Cl17  1  0.76344325  0.23655675  0.00000000  1.0

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