Cu2H3ClO3

高熵材料 HEA

MP-ID: mp-642737 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Cu2H3ClO3

MP-ID

mp-642737

Elements

Sites

Density

3.6674

g/cm³

Volume

193.40

Å³

Cell a

6.1430

Cell b

6.1430

Cell c

6.1430

α Angle

68.52

β Angle

68.52

γ Angle

68.52

Space Group

R-3m

Point Group

-3m

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
16.09	5.5074	100.0	(1,0,0)
19.01	4.6679	14.4	(1,1,1)
19.50	4.5517	2.0	(1,1,0)
25.76	3.4584	5.8	(1,0,-1)
29.55	3.0225	2.2	(2,1,1)
29.55	3.0225	1.1	(1,1,2)
30.52	2.9288	25.7	(1,1,-1)
32.21	2.7788	85.3	(2,1,0)
32.52	2.7537	19.6	(2,0,0)
38.58	2.3339	12.4	(2,2,2)
39.60	2.2758	64.2	(2,2,0)
40.35	2.2350	2.7	(2,0,-1)
40.35	2.2350	1.4	(2,-1,0)
44.28	2.0457	6.9	(3,1,1)
44.28	2.0457	3.4	(1,1,3)
46.97	1.9346	1.4	(3,1,2)
47.94	1.8975	6.3	(3,2,2)
47.94	1.8975	3.2	(2,2,3)
49.66	1.8358	27.7	(2,2,-1)
51.93	1.7607	1.4	(3,2,0)
51.93	1.7607	2.9	(3,0,2)
52.95	1.7292	31.3	(2,0,-2)
55.22	1.6636	5.2	(3,3,1)
55.72	1.6498	2.1	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.98740

eV/atom

Energy/atom

-4.88477

eV/atom

Energy above Hull

0.1197

eV/atom

Uncorrected Energy

-4.6558

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0498

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.019%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6553

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadhpbw aaadnabq aaadtequ aaaetydg aaafinid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642737

Reference Citation

The crystal structure and related material properties of Cu2H3ClO3 were obtained from the Materials Project database (MP-ID: mp-642737, 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_Cu2H3ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14297082
_cell_length_b   6.14297082
_cell_length_c   6.14297065
_cell_angle_alpha   68.52442217
_cell_angle_beta   68.52442217
_cell_angle_gamma   68.52441426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2H3ClO3
_chemical_formula_sum   'Cu4 H6 Cl2 O6'
_cell_volume   193.39849685
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  H  H4  1  0.77191100  0.77191100  0.17491800  1.0
  H  H5  1  0.17491800  0.77191100  0.77191100  1.0
  H  H6  1  0.77191100  0.17491800  0.77191100  1.0
  H  H7  1  0.22808900  0.22808900  0.82508200  1.0
  H  H8  1  0.82508200  0.22808900  0.22808900  1.0
  H  H9  1  0.22808900  0.82508200  0.22808900  1.0
  Cl  Cl10  1  0.81163700  0.81163700  0.81163700  1.0
  Cl  Cl11  1  0.18836300  0.18836300  0.18836300  1.0
  O  O12  1  0.73033400  0.35559300  0.73033400  1.0
  O  O13  1  0.73033400  0.73033400  0.35559300  1.0
  O  O14  1  0.35559300  0.73033400  0.73033400  1.0
  O  O15  1  0.26966600  0.64440700  0.26966600  1.0
  O  O16  1  0.26966600  0.26966600  0.64440700  1.0
  O  O17  1  0.64440700  0.26966600  0.26966600  1.0

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