CuH9C4NO6
High-Entropy Materials HEAMP-ID: mp-654900 · Space group: Pnma (#62)
Basic Information
Formula
CuH9C4NO6
MP-ID
mp-654900
Elements
5
Sites
84
Density
1.4614
g/cm³
Volume
1,048.37
ų
Cell a
7.3991
Å
Cell b
9.6233
Å
Cell c
14.7237
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.02 | 7.3618 | 47.4 | (0,0,2) |
| 13.39 | 6.6112 | 2.9 | (1,0,1) |
| 15.10 | 5.8657 | 100.0 | (1,1,0) |
| 16.27 | 5.4492 | 1.3 | (1,1,1) |
| 18.44 | 4.8116 | 32.8 | (0,2,0) |
| 19.35 | 4.5876 | 18.4 | (1,1,2) |
| 19.41 | 4.5736 | 2.2 | (0,2,1) |
| 21.73 | 4.0899 | 16.9 | (1,0,3) |
| 22.04 | 4.0337 | 2.4 | (1,2,0) |
| 22.86 | 3.8904 | 4.1 | (1,2,1) |
| 24.18 | 3.6809 | 29.5 | (0,0,4) |
| 25.17 | 3.5375 | 9.4 | (1,2,2) |
| 25.80 | 3.4532 | 4.8 | (2,1,0) |
| 25.93 | 3.4359 | 5.7 | (0,2,3) |
| 26.97 | 3.3056 | 3.4 | (2,0,2) |
| 28.55 | 3.1263 | 6.5 | (2,1,2) |
| 28.63 | 3.1179 | 32.7 | (1,1,4) |
| 28.65 | 3.1163 | 2.0 | (1,2,3) |
| 30.37 | 2.9431 | 19.5 | (1,3,0) |
| 30.48 | 2.9329 | 3.2 | (2,2,0) |
| 30.58 | 2.9235 | 6.3 | (0,2,4) |
| 31.09 | 2.8763 | 3.2 | (2,2,1) |
| 32.73 | 2.7360 | 4.7 | (1,0,5) |
| 32.77 | 2.7328 | 7.5 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.35067
eV/atom
Energy/atom
-5.56999
eV/atom
Energy above Hull
0.6747
eV/atom
Uncorrected Energy
-5.3737
eV/atom
Volume/atom
12.48
ų
c/a Ratio
1.9899
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
4.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003820
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.429
Element Family
Alkali-AlkEarth
Solute Fraction
0.571
Interstitial Fraction
0.238
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0316
J/mol·K
Ω Parameter
14.0615
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.472%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5487
smaller = more stable mixing
VEC
3.095
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.641
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8244
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-654900
Reference Citation
The crystal structure and related material properties of CuH9C4NO6 were obtained from the Materials Project database (MP-ID: mp-654900, 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_CuH9C4NO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39908500
_cell_length_b 9.62326300
_cell_length_c 14.72364900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH9C4NO6
_chemical_formula_sum 'Cu4 H36 C16 N4 O24'
_cell_volume 1048.37299925
_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 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.35032700 0.56881400 0.25000000 1.0
H H5 1 0.14967300 0.06881400 0.25000000 1.0
H H6 1 0.76483900 0.24748900 0.45097300 1.0
H H7 1 0.42017400 0.16249500 0.37969900 1.0
H H8 1 0.10758400 0.16783100 0.75000000 1.0
H H9 1 0.51072800 0.83666400 0.16049900 1.0
H H10 1 0.23516100 0.75251100 0.54902700 1.0
H H11 1 0.64967300 0.43118600 0.75000000 1.0
H H12 1 0.92017400 0.33750500 0.62030100 1.0
H H13 1 0.39241600 0.66783100 0.75000000 1.0
H H14 1 0.30421400 0.39287400 0.25000000 1.0
H H15 1 0.89241600 0.83216900 0.25000000 1.0
H H16 1 0.69578600 0.60712600 0.75000000 1.0
H H17 1 0.26483900 0.25251100 0.54902700 1.0
H H18 1 0.48927200 0.16333600 0.83950100 1.0
H H19 1 0.07982600 0.66249500 0.37969900 1.0
H H20 1 0.57982600 0.83750500 0.62030100 1.0
H H21 1 0.26483900 0.25251100 0.95097300 1.0
H H22 1 0.92017400 0.33750500 0.87969900 1.0
H H23 1 0.73516100 0.74748900 0.04902700 1.0
H H24 1 0.19578600 0.89287400 0.25000000 1.0
H H25 1 0.23516100 0.75251100 0.95097300 1.0
H H26 1 0.51072800 0.83666400 0.33950100 1.0
H H27 1 0.98927200 0.33666400 0.16049900 1.0
H H28 1 0.85032700 0.93118600 0.75000000 1.0
H H29 1 0.73516100 0.74748900 0.45097300 1.0
H H30 1 0.98927200 0.33666400 0.33950100 1.0
H H31 1 0.42017400 0.16249500 0.12030100 1.0
H H32 1 0.60758400 0.33216900 0.25000000 1.0
H H33 1 0.01072800 0.66333600 0.83950100 1.0
H H34 1 0.07982600 0.66249500 0.12030100 1.0
H H35 1 0.48927200 0.16333600 0.66049900 1.0
H H36 1 0.57982600 0.83750500 0.87969900 1.0
H H37 1 0.76483900 0.24748900 0.04902700 1.0
H H38 1 0.80421400 0.10712600 0.75000000 1.0
H H39 1 0.01072800 0.66333600 0.66049900 1.0
C C40 1 0.32306700 0.15799700 0.43600300 1.0
C C41 1 0.17693300 0.65799700 0.43600300 1.0
C C42 1 0.32306700 0.15799700 0.06399700 1.0
C C43 1 0.29108700 0.92516400 0.75000000 1.0
C C44 1 0.82306700 0.34200300 0.56399700 1.0
C C45 1 0.67693300 0.84200300 0.93600300 1.0
C C46 1 0.07502000 0.05555400 0.75000000 1.0
C C47 1 0.42498000 0.55555400 0.75000000 1.0
C C48 1 0.79108700 0.57483600 0.25000000 1.0
C C49 1 0.70891300 0.07483600 0.25000000 1.0
C C50 1 0.17693300 0.65799700 0.06399700 1.0
C C51 1 0.67693300 0.84200300 0.56399700 1.0
C C52 1 0.20891300 0.42516400 0.75000000 1.0
C C53 1 0.92498000 0.94444600 0.25000000 1.0
C C54 1 0.82306700 0.34200300 0.93600300 1.0
C C55 1 0.57502000 0.44444600 0.25000000 1.0
N N56 1 0.39710300 0.46992700 0.25000000 1.0
N N57 1 0.60289700 0.53007300 0.75000000 1.0
N N58 1 0.10289700 0.96992700 0.25000000 1.0
N N59 1 0.89710300 0.03007300 0.75000000 1.0
O O60 1 0.18892900 0.97954800 0.68096400 1.0
O O61 1 0.68892900 0.52045200 0.18096400 1.0
O O62 1 0.31107100 0.47954800 0.81903600 1.0
O O63 1 0.81107100 0.02045200 0.31903600 1.0
O O64 1 0.15055500 0.76089000 0.00195500 1.0
O O65 1 0.20462400 0.06443200 0.05853500 1.0
O O66 1 0.29537600 0.56443200 0.05853500 1.0
O O67 1 0.68892900 0.52045200 0.31903600 1.0
O O68 1 0.79537600 0.93556800 0.94146500 1.0
O O69 1 0.84944500 0.23911000 0.50195500 1.0
O O70 1 0.65055500 0.73911000 0.99804500 1.0
O O71 1 0.70462400 0.43556800 0.55853500 1.0
O O72 1 0.81107100 0.02045200 0.18096400 1.0
O O73 1 0.65055500 0.73911000 0.50195500 1.0
O O74 1 0.84944500 0.23911000 0.99804500 1.0
O O75 1 0.79537600 0.93556800 0.55853500 1.0
O O76 1 0.20462400 0.06443200 0.44146500 1.0
O O77 1 0.70462400 0.43556800 0.94146500 1.0
O O78 1 0.29537600 0.56443200 0.44146500 1.0
O O79 1 0.15055500 0.76089000 0.49804500 1.0
O O80 1 0.31107100 0.47954800 0.68096400 1.0
O O81 1 0.34944500 0.26089000 0.49804500 1.0
O O82 1 0.34944500 0.26089000 0.00195500 1.0
O O83 1 0.18892900 0.97954800 0.81903600 1.0
