In3Cu3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759544 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

In3Cu3O8

MP-ID

mp-759544

Elements

Sites

Density

6.1280

g/cm³

Volume

359.36

Å³

Cell a

6.1901

Cell b

10.2580

Cell c

6.0260

α Angle

89.83

β Angle

69.91

γ Angle

89.96

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
15.24	5.8136	41.0	(1,0,0)
17.29	5.1290	3.2	(0,2,0)
17.53	5.0585	2.3	(1,-1,0)
17.54	5.0571	2.3	(1,1,0)
17.88	4.9615	1.1	(0,1,1)
17.92	4.9492	1.2	(0,1,-1)
19.72	4.5017	1.0	(1,1,1)
19.76	4.4935	1.0	(1,-1,1)
23.12	3.8467	1.9	(1,-2,0)
23.13	3.8455	1.9	(1,2,0)
23.37	3.8060	2.2	(0,2,1)
23.44	3.7949	2.2	(0,2,-1)
24.83	3.5860	3.1	(1,2,1)
24.89	3.5777	3.1	(1,-2,1)
30.00	2.9785	2.8	(1,0,2)
30.51	2.9304	3.1	(0,3,1)
30.59	2.9228	3.1	(0,3,-1)
30.76	2.9068	85.4	(2,0,0)
31.62	2.8297	100.0	(0,0,2)
31.66	2.8262	92.9	(1,3,1)
31.73	2.8202	92.5	(1,-3,1)
32.00	2.7969	3.3	(2,-1,0)
32.01	2.7964	3.3	(2,1,0)
35.89	2.5021	40.2	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.46794

eV/atom

Energy/atom

-5.76500

eV/atom

Energy above Hull

0.0327

eV/atom

Uncorrected Energy

-5.3724

eV/atom

Volume/atom

12.83

Å³

c/a Ratio

0.9735

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1317

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1475

J/mol·K

Ω Parameter

4.5955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7928

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.735

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8920

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabywrd aaaeaoop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759544

Reference Citation

The crystal structure and related material properties of In3Cu3O8 were obtained from the Materials Project database (MP-ID: mp-759544, 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_In3Cu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19008858
_cell_length_b   10.25796604
_cell_length_c   6.02600578
_cell_angle_alpha   89.82762857
_cell_angle_beta   69.91404077
_cell_angle_gamma   89.95839947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Cu3O8
_chemical_formula_sum   'In6 Cu6 O16'
_cell_volume   359.36335611
_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
  In  In0  1  0.46014400  0.16670500  0.01512200  1.0
  In  In1  1  0.50010600  0.50002200  0.99988500  1.0
  In  In2  1  0.49993900  0.00000600  0.50008900  1.0
  In  In3  1  0.53954300  0.83316700  0.98502900  1.0
  In  In4  1  0.46017600  0.33331400  0.51514800  1.0
  In  In5  1  0.53995900  0.66663000  0.48475500  1.0
  Cu  Cu6  1  0.99996100  0.00006900  0.99996600  1.0
  Cu  Cu7  1  0.98472500  0.30745100  0.98441200  1.0
  Cu  Cu8  1  0.98488900  0.19262400  0.48425600  1.0
  Cu  Cu9  1  0.01542400  0.69252700  0.01528300  1.0
  Cu  Cu10  1  0.00003700  0.50009800  0.49999600  1.0
  Cu  Cu11  1  0.01503400  0.80726200  0.51612100  1.0
  O  O12  1  0.02089700  0.15511500  0.16134400  1.0
  O  O13  1  0.67346800  0.01006500  0.10880800  1.0
  O  O14  1  0.65756200  0.32866600  0.11594700  1.0
  O  O15  1  0.30508600  0.15960000  0.40928600  1.0
  O  O16  1  0.02072200  0.34419600  0.66085200  1.0
  O  O17  1  0.32647800  0.51017900  0.39117500  1.0
  O  O18  1  0.32632500  0.98986300  0.89127300  1.0
  O  O19  1  0.69483500  0.65940000  0.09064900  1.0
  O  O20  1  0.65777900  0.17134000  0.61592100  1.0
  O  O21  1  0.97936800  0.65605700  0.33918400  1.0
  O  O22  1  0.30512900  0.34057500  0.90915600  1.0
  O  O23  1  0.34182100  0.82852800  0.38454500  1.0
  O  O24  1  0.67366600  0.48977800  0.60868100  1.0
  O  O25  1  0.34256900  0.67127300  0.88382300  1.0
  O  O26  1  0.69520400  0.84029700  0.59090600  1.0
  O  O27  1  0.97915300  0.84516100  0.83828500  1.0

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