Cu2Ni11O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757285 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Cu2Ni11O13

MP-ID

mp-757285

Elements

Sites

Density

6.7211

g/cm³

Volume

242.30

Å³

Cell a

2.9803

Cell b

19.5303

Cell c

4.1994

α Angle

83.83

β Angle

90.00

γ Angle

85.62

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
36.99	2.4304	57.0	(1,1,1)
37.00	2.4294	56.9	(0,6,-1)
42.93	2.1067	100.0	(1,-6,0)
43.08	2.0997	49.6	(0,1,2)
62.31	1.4902	14.5	(2,1,0)
62.35	1.4892	14.3	(0,13,0)
62.45	1.4872	57.3	(1,-5,2)
74.73	1.2702	14.5	(2,-5,1)
74.76	1.2698	14.4	(1,-12,1)
74.96	1.2670	7.2	(1,2,3)
74.97	1.2669	7.2	(0,5,-3)
78.75	1.2152	13.5	(2,2,2)
78.79	1.2147	13.3	(0,12,-2)

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Energy Properties

Formation Energy/atom

-1.03021

eV/atom

Energy/atom

-6.26496

eV/atom

Energy above Hull

0.1455

eV/atom

Uncorrected Energy

-4.8464

eV/atom

Volume/atom

9.32

Å³

c/a Ratio

1.4091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0150

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9078

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5475

J/mol·K

Ω Parameter

12.5080

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7658

smaller = more stable mixing

VEC

7.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.521

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8263

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaabrimo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757285

Reference Citation

The crystal structure and related material properties of Cu2Ni11O13 were obtained from the Materials Project database (MP-ID: mp-757285, 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_Cu2Ni11O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98030098
_cell_length_b   19.53024604
_cell_length_c   4.19944029
_cell_angle_alpha   83.82813321
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.62410056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Ni11O13
_chemical_formula_sum   'Cu2 Ni11 O13'
_cell_volume   242.29920298
_cell_formula_units_Z   1
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  0.46214510  0.07570880  0.46214510  1.0
  Cu  Cu1  1  0.38400890  0.23198320  0.38400890  1.0
  Ni  Ni2  1  0.00037510  0.99925081  0.00037510  1.0
  Ni  Ni3  1  0.30668971  0.38662059  0.30668971  1.0
  Ni  Ni4  1  0.23046671  0.53906658  0.23046671  1.0
  Ni  Ni5  1  0.07692189  0.84615722  0.07692189  1.0
  Ni  Ni6  1  0.15385913  0.69228273  0.15385913  1.0
  Ni  Ni7  1  0.61568729  0.76862542  0.61568729  1.0
  Ni  Ni8  1  0.53946429  0.92107141  0.53946429  1.0
  Ni  Ni9  1  0.76923211  0.46153578  0.76923211  1.0
  Ni  Ni10  1  0.69229487  0.61541027  0.69229487  1.0
  Ni  Ni11  1  0.84577890  0.30844219  0.84577890  1.0
  Ni  Ni12  1  0.92307700  0.15384600  0.92307700  1.0
  O  O13  1  0.61531457  0.76936987  0.11531457  1.0
  O  O14  1  0.69210852  0.61578195  0.19210852  1.0
  O  O15  1  0.53855454  0.92289093  0.03855454  1.0
  O  O16  1  0.00182457  0.99635086  0.50182457  1.0
  O  O17  1  0.76880333  0.46239434  0.26880333  1.0
  O  O18  1  0.84432943  0.31134214  0.34432943  1.0
  O  O19  1  0.92307700  0.15384600  0.42307700  1.0
  O  O20  1  0.15404448  0.69191005  0.65404448  1.0
  O  O21  1  0.07735067  0.84529866  0.57735067  1.0
  O  O22  1  0.23083943  0.53832213  0.73083943  1.0
  O  O23  1  0.30759946  0.38480107  0.80759946  1.0
  O  O24  1  0.46150052  0.07699896  0.96150052  1.0
  O  O25  1  0.38465348  0.23069304  0.88465348  1.0

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