CuHClO

高熵材料 HEA

MP-ID: mp-643743 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CuHClO

MP-ID

mp-643743

Elements

Sites

Density

3.6345

g/cm³

Volume

212.00

Å³

Cell a

6.8273

Cell b

5.6738

Cell c

6.0086

α Angle

65.62

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
16.20	5.4730	100.0	(0,0,1)
20.80	4.2703	3.5	(1,0,1)
26.10	3.4136	1.5	(2,0,0)
31.17	2.8693	21.7	(1,1,-1)
31.41	2.8484	69.6	(2,1,0)
31.61	2.8309	4.8	(0,2,1)
31.95	2.8010	4.3	(2,1,1)
32.73	2.7365	7.8	(0,0,2)
32.79	2.7311	5.2	(1,1,2)
34.72	2.5840	10.5	(0,2,0)
35.34	2.5400	2.5	(1,0,2)
36.68	2.4502	32.5	(0,2,2)
37.20	2.4167	1.3	(1,2,0)
38.82	2.3198	37.8	(2,1,-1)
40.17	2.2449	14.0	(2,1,2)
43.05	2.1013	3.1	(3,0,1)
44.53	2.0348	11.0	(0,2,-1)
46.57	1.9501	2.0	(1,2,-1)
47.40	1.9181	1.6	(1,1,3)
47.70	1.9065	12.7	(0,2,3)
49.34	1.8471	1.7	(3,1,-1)
50.00	1.8243	9.6	(0,0,3)
50.33	1.8129	4.3	(1,3,1)
51.29	1.7813	5.1	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.84447

eV/atom

Energy/atom

-4.41719

eV/atom

Energy above Hull

0.2150

eV/atom

Uncorrected Energy

-4.2454

eV/atom

Volume/atom

13.25

Å³

c/a Ratio

0.8801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9550

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6416

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachrte aaadtbcf aaaeagkc aaaerpws aaafwzkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643743

Reference Citation

The crystal structure and related material properties of CuHClO were obtained from the Materials Project database (MP-ID: mp-643743, 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_CuHClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82727500
_cell_length_b   5.67381300
_cell_length_c   6.00858545
_cell_angle_alpha   65.62407301
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHClO
_chemical_formula_sum   'Cu4 H4 Cl4 O4'
_cell_volume   212.00442541
_cell_formula_units_Z   4
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  0.62147000  0.22924100  0.01138200  1.0
  Cu  Cu1  1  0.12147000  0.27075900  0.98861800  1.0
  Cu  Cu2  1  0.37853000  0.77075900  0.98861800  1.0
  Cu  Cu3  1  0.87853000  0.72924100  0.01138200  1.0
  H  H4  1  0.64052700  0.00596800  0.69865300  1.0
  H  H5  1  0.14052700  0.49403200  0.30134700  1.0
  H  H6  1  0.35947300  0.99403200  0.30134700  1.0
  H  H7  1  0.85947300  0.50596800  0.69865300  1.0
  Cl  Cl8  1  0.59310200  0.37015300  0.31553400  1.0
  Cl  Cl9  1  0.09310200  0.12984700  0.68446600  1.0
  Cl  Cl10  1  0.40689800  0.62984700  0.68446600  1.0
  Cl  Cl11  1  0.90689800  0.87015300  0.31553400  1.0
  O  O12  1  0.63866200  0.94486700  0.87809900  1.0
  O  O13  1  0.13866200  0.55513300  0.12190100  1.0
  O  O14  1  0.36133800  0.05513300  0.12190100  1.0
  O  O15  1  0.86133800  0.44486700  0.87809900  1.0

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