K2Cr2Cd(H2O5)2

高熵材料 HEA

MP-ID: mp-818996 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

K2Cr2Cd(H2O5)2

MP-ID

mp-818996

Elements

Sites

Density

2.9238

g/cm³

Volume

260.47

Å³

Cell a

6.0445

Cell b

6.5093

Cell c

7.7446

α Angle

109.83

β Angle

96.47

γ Angle

109.87

Space Group

P-1

Point Group

-1

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
12.58	7.0392	42.4	(0,0,1)
15.75	5.6280	95.6	(0,1,-1)
15.83	5.5999	100.0	(0,1,0)
16.14	5.4926	82.6	(1,0,0)
17.45	5.0813	1.2	(1,-1,0)
17.74	5.0003	14.5	(1,0,-1)
22.86	3.8902	25.1	(1,-1,-1)
23.81	3.7367	6.9	(0,1,-2)
23.97	3.7121	13.8	(0,1,1)
24.82	3.5877	14.9	(1,1,-1)
25.31	3.5196	5.2	(0,0,2)
26.32	3.3863	3.3	(1,0,-2)
26.95	3.3087	44.1	(1,1,0)
28.85	3.0949	2.4	(1,1,-2)
28.95	3.0842	22.4	(1,-1,2)
29.88	2.9898	6.4	(2,-1,0)
31.75	2.8185	6.0	(2,-1,-1)
31.80	2.8140	32.6	(0,2,-2)
31.96	2.7999	3.3	(0,2,0)
32.72	2.7370	29.2	(1,-2,2)
32.76	2.7340	9.3	(1,-1,-2)
33.31	2.6898	1.0	(2,-1,1)
35.33	2.5406	2.0	(2,-2,0)
35.45	2.5324	5.4	(1,-2,-1)

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Energy Properties

Formation Energy/atom

3.43827

eV/atom

Energy/atom

-1.06642

eV/atom

Energy above Hull

5.1302

eV/atom

Uncorrected Energy

-0.4944

eV/atom

Volume/atom

13.71

Å³

c/a Ratio

1.2813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8144

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2948

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7648

J/mol·K

Ω Parameter

9.6195

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

71.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9352

smaller = more stable mixing

VEC

3.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8045

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabupnw aaabvzfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818996

Reference Citation

The crystal structure and related material properties of K2Cr2Cd(H2O5)2 were obtained from the Materials Project database (MP-ID: mp-818996, 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_K2Cr2Cd(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04453700
_cell_length_b   6.50927506
_cell_length_c   7.74458525
_cell_angle_alpha   109.82949891
_cell_angle_beta   96.47424526
_cell_angle_gamma   109.87011160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Cr2Cd(H2O5)2
_chemical_formula_sum   'K2 Cr2 Cd1 H4 O10'
_cell_volume   260.47134427
_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  0.86332600  0.21693500  0.24417100  1.0
  K  K1  1  0.13667400  0.78306500  0.75582900  1.0
  Cr  Cr2  1  0.19590400  0.86883700  0.24020300  1.0
  Cr  Cr3  1  0.80409600  0.13116300  0.75979700  1.0
  Cd  Cd4  1  0.00000000  0.00000000  0.00000000  1.0
  H  H5  1  0.32063000  0.32594000  0.40051900  1.0
  H  H6  1  0.67937000  0.67406000  0.59948100  1.0
  H  H7  1  0.30799100  0.22270000  0.31374200  1.0
  H  H8  1  0.69200900  0.77730000  0.68625800  1.0
  O  O9  1  0.48927000  0.39721000  0.28754000  1.0
  O  O10  1  0.90760400  0.45562700  0.36797300  1.0
  O  O11  1  0.09239600  0.54437300  0.63202700  1.0
  O  O12  1  0.00695000  0.88126400  0.37946800  1.0
  O  O13  1  0.99305000  0.11873600  0.62053200  1.0
  O  O14  1  0.23835000  0.09156000  0.08589900  1.0
  O  O15  1  0.76165000  0.90844000  0.91410100  1.0
  O  O16  1  0.64789400  0.07983400  0.11867900  1.0
  O  O17  1  0.35210600  0.92016600  0.88132100  1.0
  O  O18  1  0.51073000  0.60279000  0.71246000  1.0

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