KCu2H2(SeO5)2

高熵材料 HEA

MP-ID: mp-642811 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

KCu2H2(SeO5)2

MP-ID

mp-642811

Elements

Sites

Density

3.1044

g/cm³

Volume

260.02

Å³

Cell a

6.5569

Cell b

6.5569

Cell c

8.7184

α Angle

58.42

β Angle

58.42

γ Angle

60.81

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.78	6.9276	4.8	(0,0,1)
15.69	5.6474	13.2	(1,1,1)
16.60	5.3390	54.5	(1,0,0)
16.92	5.2404	10.9	(1,0,1)
20.81	4.2695	100.0	(1,1,2)
24.45	3.6413	17.8	(1,0,-1)
25.10	3.5484	51.6	(1,0,2)
26.87	3.3186	6.2	(1,-1,0)
27.71	3.2198	50.9	(2,1,1)
28.29	3.1551	18.0	(2,1,2)
29.54	3.0238	46.7	(1,1,-1)
29.85	2.9929	43.7	(1,-1,1)
30.98	2.8863	17.3	(1,1,3)
31.26	2.8612	33.9	(2,0,1)
31.69	2.8237	1.0	(2,2,2)
32.80	2.7304	1.4	(2,1,0)
33.57	2.6695	9.1	(2,0,0)
33.64	2.6638	12.9	(2,2,1)
34.22	2.6202	4.2	(2,0,2)
34.28	2.6160	1.3	(2,1,3)
35.62	2.5203	10.7	(1,0,-2)
37.53	2.3963	8.2	(1,-1,2)
39.00	2.3092	12.5	(0,0,3)
40.14	2.2468	5.8	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.07622

eV/atom

Energy/atom

-5.34631

eV/atom

Energy above Hull

0.1421

eV/atom

Uncorrected Energy

-4.9422

eV/atom

Volume/atom

15.30

Å³

c/a Ratio

1.3297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2604

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7833

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnilt aaadrjyd aaadwzbu aaaeucyz aaafsoxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642811

Reference Citation

The crystal structure and related material properties of KCu2H2(SeO5)2 were obtained from the Materials Project database (MP-ID: mp-642811, 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_KCu2H2(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55691339
_cell_length_b   6.55691339
_cell_length_c   8.71842563
_cell_angle_alpha   58.42379302
_cell_angle_beta   58.42379302
_cell_angle_gamma   60.81230842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2H2(SeO5)2
_chemical_formula_sum   'K1 Cu2 H2 Se2 O10'
_cell_volume   260.02253980
_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  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  H  H3  1  0.70381200  0.70381200  0.62540800  1.0
  H  H4  1  0.29618800  0.29618800  0.37459200  1.0
  Se  Se5  1  0.08071200  0.08071200  0.69373400  1.0
  Se  Se6  1  0.91928800  0.91928800  0.30626600  1.0
  O  O7  1  0.19427200  0.19427200  0.75264100  1.0
  O  O8  1  0.80572800  0.80572800  0.24735900  1.0
  O  O9  1  0.18899400  0.18899400  0.43523700  1.0
  O  O10  1  0.81100600  0.81100600  0.56476300  1.0
  O  O11  1  0.77026800  0.19500500  0.75193600  1.0
  O  O12  1  0.19500500  0.77026800  0.75193600  1.0
  O  O13  1  0.22973200  0.80499500  0.24806400  1.0
  O  O14  1  0.80499500  0.22973200  0.24806400  1.0
  O  O15  1  0.69854100  0.69854100  0.99135500  1.0
  O  O16  1  0.30145900  0.30145900  0.00864500  1.0

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