Basic Information
Formula
ZnCuO2
MP-ID
mp-1045916
Elements
3
Sites
16
Density
5.4516
g/cm³
Volume
196.10
ų
Cell a
2.9810
Å
Cell b
7.9436
Å
Cell c
8.3173
Å
α Angle
90.39
°
β Angle
94.90
°
γ Angle
92.00
°
Space Group
P-1
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 |
|---|---|---|---|
| 11.15 | 7.9384 | 3.5 | (0,1,0) |
| 15.38 | 5.7610 | 6.4 | (0,1,-1) |
| 15.53 | 5.7043 | 14.5 | (0,1,1) |
| 21.45 | 4.1432 | 56.3 | (0,0,2) |
| 22.40 | 3.9692 | 40.6 | (0,2,0) |
| 24.33 | 3.6582 | 2.0 | (0,1,2) |
| 24.97 | 3.5660 | 5.9 | (0,2,1) |
| 31.05 | 2.8805 | 37.8 | (0,2,-2) |
| 31.36 | 2.8521 | 100.0 | (0,2,2) |
| 31.81 | 2.8132 | 7.0 | (1,-1,0) |
| 32.41 | 2.7622 | 27.4 | (0,0,3) |
| 32.58 | 2.7483 | 24.9 | (1,1,0) |
| 32.81 | 2.7293 | 16.6 | (1,-1,-1) |
| 32.91 | 2.7212 | 16.7 | (1,0,1) |
| 33.49 | 2.6757 | 8.1 | (1,1,-1) |
| 33.88 | 2.6461 | 2.0 | (0,3,0) |
| 34.27 | 2.6168 | 87.9 | (0,1,-3) |
| 34.46 | 2.6030 | 97.2 | (1,-1,1) |
| 34.49 | 2.6008 | 9.5 | (0,1,3) |
| 35.25 | 2.5463 | 3.0 | (1,1,1) |
| 35.51 | 2.5280 | 43.6 | (0,3,-1) |
| 35.67 | 2.5173 | 56.0 | (1,0,-2) |
| 35.72 | 2.5135 | 50.0 | (0,3,1) |
| 37.17 | 2.4187 | 1.6 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-1.15854
eV/atom
Energy/atom
-4.97226
eV/atom
Energy above Hull
0.2083
eV/atom
Uncorrected Energy
-4.6288
eV/atom
Volume/atom
12.26
ų
c/a Ratio
2.7901
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0747
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.010580
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
0.370
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045916
Reference Citation
The crystal structure and related material properties of ZnCuO2 were obtained from the Materials Project database (MP-ID: mp-1045916, 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 2.98099900
_cell_length_b 7.94362752
_cell_length_c 8.31732079
_cell_angle_alpha 90.39396802
_cell_angle_beta 94.90472262
_cell_angle_gamma 91.99658192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuO2
_chemical_formula_sum 'Zn4 Cu4 O8'
_cell_volume 196.10377358
_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 0.85859700 0.58390800 0.23694000 1.0
Zn Zn1 1 0.14140300 0.41609200 0.76306000 1.0
Zn Zn2 1 0.25843100 0.23876300 0.39143700 1.0
Zn Zn3 1 0.74156900 0.76123700 0.60856300 1.0
Cu Cu4 1 0.49796100 0.75738600 0.93446900 1.0
Cu Cu5 1 0.21981500 0.92553400 0.29442000 1.0
Cu Cu6 1 0.78018500 0.07446600 0.70558000 1.0
Cu Cu7 1 0.50203900 0.24261400 0.06553100 1.0
O O8 1 0.97469500 0.24669400 0.92744500 1.0
O O9 1 0.28650400 0.90030800 0.73899400 1.0
O O10 1 0.71349600 0.09969200 0.26100600 1.0
O O11 1 0.02530500 0.75330600 0.07255500 1.0
O O12 1 0.65243700 0.57529600 0.74981700 1.0
O O13 1 0.73253200 0.78272400 0.37990800 1.0
O O14 1 0.34756300 0.42470400 0.25018300 1.0
O O15 1 0.26746800 0.21727600 0.62009200 1.0
