Cr2CuO7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041777 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Cr2CuO7

MP-ID

mp-1041777

Elements

Sites

Density

2.6628

g/cm³

Volume

1,045.93

Å³

Cell a

9.2137

Cell b

11.2093

Cell c

10.1551

α Angle

94.24

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
9.60	9.2137	10.8	(1,0,0)
12.45	7.1099	68.7	(1,1,0)
15.56	5.6944	5.5	(1,1,1)
18.57	4.7787	45.0	(1,2,0)
18.70	4.7463	10.0	(0,1,-2)
19.27	4.6068	21.8	(2,0,0)
20.01	4.4376	3.0	(1,0,2)
20.04	4.4313	2.4	(1,2,-1)
21.06	4.2194	2.6	(1,1,-2)
22.02	4.0358	8.8	(1,1,2)
22.42	3.9664	15.7	(2,1,-1)
22.88	3.8872	1.2	(2,1,1)
23.88	3.7262	100.0	(0,3,0)
24.58	3.6217	1.8	(0,2,2)
24.80	3.5906	2.0	(1,2,-2)
25.79	3.4544	3.9	(1,3,0)
26.69	3.3402	2.1	(1,3,-1)
26.97	3.3057	68.9	(2,1,-2)
27.85	3.2030	1.5	(1,3,1)
28.15	3.1697	43.7	(1,0,3)
30.18	2.9615	1.6	(3,1,0)
30.31	2.9493	8.7	(1,3,-2)
30.83	2.9005	2.0	(0,3,2)
30.86	2.8971	6.2	(2,3,0)

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Energy Properties

Formation Energy/atom

-1.40551

eV/atom

Energy/atom

-7.20961

eV/atom

Energy above Hull

0.0534

eV/atom

Uncorrected Energy

-6.3289

eV/atom

Volume/atom

17.43

Å³

c/a Ratio

1.1022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

4.2370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7815

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

O-rich Multi-Component

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (2)

aaachhfd aaaebgaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041777

Reference Citation

The crystal structure and related material properties of Cr2CuO7 were obtained from the Materials Project database (MP-ID: mp-1041777, 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_Cr2CuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21364900
_cell_length_b   11.20929100
_cell_length_c   10.15508373
_cell_angle_alpha   94.24236840
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CuO7
_chemical_formula_sum   'Cr12 Cu6 O42'
_cell_volume   1045.92787277
_cell_formula_units_Z   6
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
  Cr  Cr0  1  0.20790800  0.15391000  0.29123000  1.0
  Cr  Cr1  1  0.75773300  0.17398200  0.37824400  1.0
  Cr  Cr2  1  0.24226700  0.17398200  0.87824400  1.0
  Cr  Cr3  1  0.79209200  0.15391000  0.79123000  1.0
  Cr  Cr4  1  0.29145700  0.46511800  0.95876700  1.0
  Cr  Cr5  1  0.75773300  0.82601800  0.12175600  1.0
  Cr  Cr6  1  0.70854300  0.46511800  0.45876700  1.0
  Cr  Cr7  1  0.24226700  0.82601800  0.62175600  1.0
  Cr  Cr8  1  0.29145700  0.53488200  0.54123300  1.0
  Cr  Cr9  1  0.70854300  0.53488200  0.04123300  1.0
  Cr  Cr10  1  0.79209200  0.84609000  0.70877000  1.0
  Cr  Cr11  1  0.20790800  0.84609000  0.20877000  1.0
  Cu  Cu12  1  0.93788800  0.80987100  0.41197000  1.0
  Cu  Cu13  1  0.06211200  0.19012900  0.58803000  1.0
  Cu  Cu14  1  0.43839000  0.50000000  0.25000000  1.0
  Cu  Cu15  1  0.93788800  0.19012900  0.08803000  1.0
  Cu  Cu16  1  0.56161000  0.50000000  0.75000000  1.0
  Cu  Cu17  1  0.06211200  0.80987100  0.91197000  1.0
  O  O18  1  0.79065400  0.18418900  0.95522400  1.0
  O  O19  1  0.78868900  0.82990800  0.28419000  1.0
  O  O20  1  0.82619400  0.00000000  0.75000000  1.0
  O  O21  1  0.86503300  0.50530600  0.09846500  1.0
  O  O22  1  0.35182400  0.93080900  0.59240400  1.0
  O  O23  1  0.92377200  0.23068100  0.72201100  1.0
  O  O24  1  0.32781400  0.31093200  0.93395600  1.0
  O  O25  1  0.13496700  0.50530600  0.59846500  1.0
  O  O26  1  0.71095900  0.49467400  0.87879400  1.0
  O  O27  1  0.35182400  0.06919100  0.90759600  1.0
  O  O28  1  0.71095900  0.50532600  0.62120600  1.0
  O  O29  1  0.41896800  0.53961100  0.88052700  1.0
  O  O30  1  0.91136200  0.84168900  0.03829000  1.0
  O  O31  1  0.07622800  0.23068100  0.22201100  1.0
  O  O32  1  0.67218600  0.68906800  0.06604400  1.0
  O  O33  1  0.32781400  0.68906800  0.56604400  1.0
  O  O34  1  0.92377200  0.76931900  0.77798900  1.0
  O  O35  1  0.64817600  0.06919100  0.40759600  1.0
  O  O36  1  0.20934600  0.18418900  0.45522400  1.0
  O  O37  1  0.58103200  0.46038900  0.11947300  1.0
  O  O38  1  0.36164300  0.80836600  0.26522100  1.0
  O  O39  1  0.28904100  0.50532600  0.12120600  1.0
  O  O40  1  0.08863800  0.84168900  0.53829000  1.0
  O  O41  1  0.28904100  0.49467400  0.37879400  1.0
  O  O42  1  0.86503300  0.49469400  0.40153500  1.0
  O  O43  1  0.58103200  0.53961100  0.38052700  1.0
  O  O44  1  0.13496700  0.49469400  0.90153500  1.0
  O  O45  1  0.63835700  0.80836600  0.76522100  1.0
  O  O46  1  0.63835700  0.19163400  0.73477900  1.0
  O  O47  1  0.08863800  0.15831100  0.96171000  1.0
  O  O48  1  0.07622800  0.76931900  0.27798900  1.0
  O  O49  1  0.79065400  0.81581100  0.54477600  1.0
  O  O50  1  0.17380600  0.00000000  0.25000000  1.0
  O  O51  1  0.21131100  0.82990800  0.78419000  1.0
  O  O52  1  0.64817600  0.93080900  0.09240400  1.0
  O  O53  1  0.91136200  0.15831100  0.46171000  1.0
  O  O54  1  0.20934600  0.81581100  0.04477600  1.0
  O  O55  1  0.78868900  0.17009200  0.21581000  1.0
  O  O56  1  0.41896800  0.46038900  0.61947300  1.0
  O  O57  1  0.67218600  0.31093200  0.43395600  1.0
  O  O58  1  0.21131100  0.17009200  0.71581000  1.0
  O  O59  1  0.36164300  0.19163400  0.23477900  1.0

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