ZnCuO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1048350 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

ZnCuO2

MP-ID

mp-1048350

Elements

Sites

Density

5.4809

g/cm³

Volume

195.06

Å³

Cell a

3.2153

Cell b

7.8325

Cell c

8.1466

α Angle

101.77

β Angle

95.76

γ Angle

101.02

Space Group

Point Group

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
11.21	7.8909	38.7	(0,0,1)
11.82	7.4845	29.2	(0,1,0)
14.33	6.1814	1.8	(0,1,-1)
18.10	4.8999	9.2	(0,1,1)
22.54	3.9455	12.1	(0,0,2)
23.78	3.7423	13.2	(0,2,0)
23.87	3.7272	1.4	(0,2,-1)
27.87	3.2014	14.6	(0,1,2)
28.48	3.1340	5.6	(1,-1,0)
28.64	3.1167	28.7	(0,2,1)
31.23	2.8642	5.2	(1,-1,1)
32.33	2.7694	2.6	(1,0,1)
33.41	2.6822	69.4	(1,1,0)
33.43	2.6806	84.5	(0,1,-3)
33.93	2.6420	27.1	(1,0,-2)
34.09	2.6303	6.7	(0,0,3)
34.64	2.5896	100.0	(1,-2,1)
35.16	2.5524	17.9	(0,3,-1)
35.69	2.5158	50.4	(1,-1,-2)
36.00	2.4948	59.5	(0,3,0)
36.41	2.4676	15.1	(1,1,-2)
36.68	2.4499	11.0	(0,2,2)
37.01	2.4289	8.0	(0,2,-3)
37.53	2.3966	1.5	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.18053

eV/atom

Energy/atom

-4.99425

eV/atom

Energy above Hull

0.1863

eV/atom

Uncorrected Energy

-4.6508

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

2.5337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.1124

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8372

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachqwd aaadunrm aaaealnk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048350

Reference Citation

The crystal structure and related material properties of ZnCuO2 were obtained from the Materials Project database (MP-ID: mp-1048350, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ZnCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21526300
_cell_length_b   7.83249826
_cell_length_c   8.14657791
_cell_angle_alpha   101.77392877
_cell_angle_beta   95.75647601
_cell_angle_gamma   101.02137978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuO2
_chemical_formula_sum   'Zn4 Cu4 O8'
_cell_volume   195.05603193
_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
  Zn  Zn0  1  0.40673500  0.75337000  0.12788400  1.0
  Zn  Zn1  1  0.57106400  0.20764800  0.84401000  1.0
  Zn  Zn2  1  0.93093700  0.86698000  0.80726300  1.0
  Zn  Zn3  1  0.08114500  0.12808100  0.19287200  1.0
  Cu  Cu4  1  0.60926300  0.49336700  0.33801800  1.0
  Cu  Cu5  1  0.17156800  0.83138400  0.47760400  1.0
  Cu  Cu6  1  0.83842400  0.15432000  0.50439300  1.0
  Cu  Cu7  1  0.42815900  0.50643200  0.67257600  1.0
  O  O8  1  0.82282900  0.35583800  0.68896100  1.0
  O  O9  1  0.66103900  0.25411600  0.32099500  1.0
  O  O10  1  0.34655600  0.73951200  0.66753800  1.0
  O  O11  1  0.19134300  0.62654000  0.30830700  1.0
  O  O12  1  0.07000300  0.14465300  0.96136900  1.0
  O  O13  1  0.86538000  0.94630500  0.32722300  1.0
  O  O14  1  0.87186400  0.75259000  0.99646600  1.0
  O  O15  1  0.13635500  0.03401900  0.64205900  1.0

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