CuH11C5NO6

High-Entropy Materials HEA

MP-ID: mp-698401 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CuH11C5NO6

MP-ID

mp-698401

Elements

Sites

Density

1.7916

g/cm³

Volume

453.58

Å³

Cell a

8.2222

Cell b

8.2222

Cell c

8.9110

α Angle

61.96

β Angle

61.96

γ Angle

65.12

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.62	7.0142	1.3	(1,0,0)
14.14	6.2629	100.0	(1,0,1)
15.41	5.7517	33.0	(1,1,0)
20.03	4.4323	25.7	(1,1,2)
20.07	4.4248	24.9	(1,-1,0)
20.19	4.3972	59.5	(1,0,-1)
21.72	4.0919	35.3	(2,1,1)
23.43	3.7971	23.7	(1,-1,1)
24.41	3.6459	8.5	(2,1,2)
25.31	3.5184	12.0	(2,1,0)
28.50	3.1315	33.2	(2,0,2)
30.94	2.8906	3.2	(1,0,-2)
31.10	2.8759	7.2	(2,2,0)
31.30	2.8574	2.9	(2,-1,0)
31.53	2.8375	25.1	(1,-1,2)
31.93	2.8027	15.2	(2,1,3)
31.98	2.7990	3.8	(2,-1,1)
33.26	2.6937	1.7	(3,1,1)
33.33	2.6880	16.8	(2,1,-1)
33.98	2.6381	1.5	(3,2,2)
35.20	2.5493	7.4	(2,-1,-1)
36.14	2.4855	12.6	(3,0,1)
36.74	2.4459	1.8	(2,0,3)
37.00	2.4298	7.2	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.74831

eV/atom

Energy/atom

-5.98277

eV/atom

Energy above Hull

0.1984

eV/atom

Uncorrected Energy

-5.8110

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9954

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.458

Element Family

Alkali-AlkEarth

Solute Fraction

0.542

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2958

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7731

J/mol·K

Ω Parameter

17.3985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5279

smaller = more stable mixing

VEC

2.958

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.542

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8051

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacflbk aaaczwmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-698401

Reference Citation

The crystal structure and related material properties of CuH11C5NO6 were obtained from the Materials Project database (MP-ID: mp-698401, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CuH11C5NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22215761
_cell_length_b   8.22215761
_cell_length_c   8.91104195
_cell_angle_alpha   61.95670073
_cell_angle_beta   61.95670073
_cell_angle_gamma   65.11690073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH11C5NO6
_chemical_formula_sum   'Cu2 H22 C10 N2 O12'
_cell_volume   453.57876969
_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  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  H  H2  1  0.67959600  0.44972600  0.74076800  1.0
  H  H3  1  0.55027400  0.32040400  0.75923200  1.0
  H  H4  1  0.32040400  0.55027400  0.25923200  1.0
  H  H5  1  0.44972600  0.67959600  0.24076800  1.0
  H  H6  1  0.97354500  0.27194100  0.57535700  1.0
  H  H7  1  0.72805900  0.02645500  0.92464300  1.0
  H  H8  1  0.02645500  0.72805900  0.42464300  1.0
  H  H9  1  0.27194100  0.97354500  0.07535700  1.0
  H  H10  1  0.84317300  0.13831000  0.58756700  1.0
  H  H11  1  0.86169000  0.15682700  0.91243300  1.0
  H  H12  1  0.15682700  0.86169000  0.41243300  1.0
  H  H13  1  0.13831000  0.84317300  0.08756700  1.0
  H  H14  1  0.79842300  0.38899000  0.46514400  1.0
  H  H15  1  0.61101000  0.20157700  0.03485600  1.0
  H  H16  1  0.20157700  0.61101000  0.53485600  1.0
  H  H17  1  0.38899000  0.79842300  0.96514400  1.0
  H  H18  1  0.66353300  0.33646700  0.25000000  1.0
  H  H19  1  0.33646700  0.66353300  0.75000000  1.0
  H  H20  1  0.23895700  0.18455200  0.22777700  1.0
  H  H21  1  0.81544800  0.76104300  0.27222300  1.0
  H  H22  1  0.76104300  0.81544800  0.77222300  1.0
  H  H23  1  0.18455200  0.23895700  0.72777700  1.0
  C  C24  1  0.24069300  0.32128000  0.22273800  1.0
  C  C25  1  0.67872000  0.75930700  0.27726200  1.0
  C  C26  1  0.75930700  0.67872000  0.77726200  1.0
  C  C27  1  0.32128000  0.24069300  0.72273800  1.0
  C  C28  1  0.78851200  0.21148800  0.25000000  1.0
  C  C29  1  0.21148800  0.78851200  0.75000000  1.0
  C  C30  1  0.83492900  0.27659600  0.58304200  1.0
  C  C31  1  0.72340400  0.16507100  0.91695800  1.0
  C  C32  1  0.16507100  0.72340400  0.41695800  1.0
  C  C33  1  0.27659600  0.83492900  0.08304200  1.0
  N  N34  1  0.68632300  0.31367700  0.75000000  1.0
  N  N35  1  0.31367700  0.68632300  0.25000000  1.0
  O  O36  1  0.95466700  0.23808600  0.16067800  1.0
  O  O37  1  0.76191400  0.04533300  0.33932200  1.0
  O  O38  1  0.04533300  0.76191400  0.83932200  1.0
  O  O39  1  0.23808600  0.95466700  0.66067800  1.0
  O  O40  1  0.14492800  0.47677500  0.13744500  1.0
  O  O41  1  0.52322500  0.85507200  0.36255500  1.0
  O  O42  1  0.85507200  0.52322500  0.86255500  1.0
  O  O43  1  0.47677500  0.14492800  0.63744500  1.0
  O  O44  1  0.33663700  0.31684600  0.30199500  1.0
  O  O45  1  0.68315400  0.66336300  0.19800500  1.0
  O  O46  1  0.66336300  0.68315400  0.69800500  1.0
  O  O47  1  0.31684600  0.33663700  0.80199500  1.0

Get direct link