Basic Information
Formula
ZnCuO2
MP-ID
mp-1048350
Elements
3
Sites
16
Density
5.4809
g/cm³
Volume
195.06
ų
Cell a
3.2153
Å
Cell b
7.8325
Å
Cell c
8.1466
Å
α Angle
101.77
°
β Angle
95.76
°
γ Angle
101.02
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
2.5337
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7996
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.004100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.384
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
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
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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
