Basic Information
Formula
CuHO2
MP-ID
mp-996999
Elements
3
Sites
8
Density
4.4920
g/cm³
Volume
71.38
ų
Cell a
6.1470
Å
Cell b
6.1470
Å
Cell c
4.0307
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.05
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 14.85 | 5.9651 | 100.0 | (1,-1,0) |
| 26.69 | 3.3397 | 87.1 | (1,-1,1) |
| 31.04 | 2.8811 | 5.0 | (1,0,0) |
| 37.51 | 2.3975 | 13.8 | (2,-2,1) |
| 37.82 | 2.3791 | 69.2 | (2,-1,0) |
| 38.40 | 2.3439 | 29.4 | (1,0,1) |
| 44.21 | 2.0488 | 4.3 | (2,-1,1) |
| 44.98 | 2.0154 | 28.5 | (0,0,2) |
| 45.63 | 1.9884 | 6.8 | (3,-3,0) |
| 47.63 | 1.9093 | 10.9 | (1,-1,2) |
| 48.98 | 1.8599 | 25.4 | (3,-2,0) |
| 51.23 | 1.7832 | 1.9 | (3,-3,1) |
| 54.32 | 1.6888 | 23.0 | (3,-2,1) |
| 55.66 | 1.6514 | 2.8 | (1,0,2) |
| 60.18 | 1.5378 | 29.3 | (2,-1,2) |
| 62.26 | 1.4913 | 6.5 | (4,-4,0) |
| 62.57 | 1.4845 | 9.4 | (1,1,0) |
| 64.71 | 1.4406 | 3.7 | (2,0,0) |
| 66.00 | 1.4154 | 4.3 | (3,-3,2) |
| 66.90 | 1.3986 | 2.4 | (4,-4,1) |
| 67.49 | 1.3877 | 13.3 | (4,-3,1) |
| 68.67 | 1.3668 | 16.1 | (3,-2,2) |
| 69.26 | 1.3565 | 9.7 | (2,0,1) |
| 72.05 | 1.3107 | 4.2 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-0.95737
eV/atom
Energy/atom
-5.30495
eV/atom
Energy above Hull
0.0551
eV/atom
Uncorrected Energy
-4.9615
eV/atom
Volume/atom
8.92
ų
c/a Ratio
0.6557
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0152
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.028230
μB/ų
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.709%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7030
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996999
Reference Citation
The crystal structure and related material properties of CuHO2 were obtained from the Materials Project database (MP-ID: mp-996999, 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_CuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14701461
_cell_length_b 6.14701461
_cell_length_c 4.03071100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.05020777
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHO2
_chemical_formula_sum 'Cu2 H2 O4'
_cell_volume 71.38433863
_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 0.82177400 0.17822600 0.45754300 1.0
Cu Cu1 1 0.17822600 0.82177400 0.95754300 1.0
H H2 1 0.48167800 0.51832200 0.26345300 1.0
H H3 1 0.51832200 0.48167800 0.76345300 1.0
O O4 1 0.56911500 0.43088500 0.96836700 1.0
O O5 1 0.43088500 0.56911500 0.46836700 1.0
O O6 1 0.20979500 0.79020500 0.45984700 1.0
O O7 1 0.79020500 0.20979500 0.95984700 1.0
