CaCuMo2O7

High-Entropy Materials HEA

MP-ID: mp-1042213 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

CaCuMo2O7

MP-ID

mp-1042213

Elements

Sites

Density

3.8311

g/cm³

Volume

1,059.75

Å³

Cell a

9.1102

Cell b

10.6468

Cell c

10.9631

α Angle

85.28

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
8.33	10.6107	1.3	(0,1,0)
12.81	6.9120	9.4	(1,1,0)
17.64	5.0284	8.5	(0,1,2)
18.94	4.6852	2.1	(1,0,2)
19.36	4.5846	11.2	(1,2,0)
19.49	4.5551	22.9	(2,0,0)
21.13	4.2043	3.7	(2,0,1)
22.50	3.9518	6.0	(2,1,1)
24.33	3.6584	6.0	(0,2,-2)
25.18	3.5369	99.0	(0,3,0)
26.35	3.3818	67.3	(1,0,3)
26.40	3.3759	100.0	(2,1,2)
27.65	3.2257	2.5	(1,3,1)
28.88	3.0916	1.7	(1,3,-1)
28.92	3.0872	1.6	(0,3,2)
30.58	2.9239	1.8	(1,3,2)
30.62	2.9195	3.3	(3,1,0)
31.24	2.8634	1.8	(0,3,-2)
31.36	2.8523	40.2	(2,2,-2)
31.54	2.8366	1.1	(3,1,1)
31.91	2.8048	9.0	(3,1,-1)
32.04	2.7936	16.1	(2,3,0)
32.05	2.7928	2.0	(2,1,3)
33.77	2.6542	7.3	(3,0,2)

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Energy Properties

Formation Energy/atom

-2.01478

eV/atom

Energy/atom

-7.69040

eV/atom

Energy above Hull

0.1478

eV/atom

Uncorrected Energy

-6.6710

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

1.2034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

2.4106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.117%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8374

smaller = more stable mixing

VEC

4.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.803

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebahv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042213

Reference Citation

The crystal structure and related material properties of CaCuMo2O7 were obtained from the Materials Project database (MP-ID: mp-1042213, 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_CaCuMo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11016200
_cell_length_b   10.64679200
_cell_length_c   10.96314164
_cell_angle_alpha   85.27742210
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuMo2O7
_chemical_formula_sum   'Ca6 Cu6 Mo12 O42'
_cell_volume   1059.74887738
_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
  Ca  Ca0  1  0.43499700  0.81976000  0.57495900  1.0
  Ca  Ca1  1  0.93073700  0.50000000  0.75000000  1.0
  Ca  Ca2  1  0.43499700  0.18024000  0.92504100  1.0
  Ca  Ca3  1  0.06926300  0.50000000  0.25000000  1.0
  Ca  Ca4  1  0.56500300  0.18024000  0.42504100  1.0
  Ca  Ca5  1  0.56500300  0.81976000  0.07495900  1.0
  Cu  Cu6  1  0.93575700  0.20509500  0.41146800  1.0
  Cu  Cu7  1  0.06424300  0.79490500  0.58853200  1.0
  Cu  Cu8  1  0.44515000  0.50000000  0.25000000  1.0
  Cu  Cu9  1  0.93575700  0.79490500  0.08853200  1.0
  Cu  Cu10  1  0.55485000  0.50000000  0.75000000  1.0
  Cu  Cu11  1  0.06424300  0.20509500  0.91146800  1.0
  Mo  Mo12  1  0.20812200  0.82889300  0.29033400  1.0
  Mo  Mo13  1  0.74106500  0.84208900  0.38225400  1.0
  Mo  Mo14  1  0.25893500  0.84208900  0.88225400  1.0
  Mo  Mo15  1  0.79187800  0.82889300  0.79033400  1.0
  Mo  Mo16  1  0.28837400  0.51342600  0.96314800  1.0
  Mo  Mo17  1  0.74106500  0.15791100  0.11774600  1.0
  Mo  Mo18  1  0.71162600  0.51342600  0.46314800  1.0
  Mo  Mo19  1  0.25893500  0.15791100  0.61774600  1.0
  Mo  Mo20  1  0.28837400  0.48657400  0.53685200  1.0
  Mo  Mo21  1  0.71162600  0.48657400  0.03685200  1.0
  Mo  Mo22  1  0.79187800  0.17110700  0.70966600  1.0
  Mo  Mo23  1  0.20812200  0.17110700  0.20966600  1.0
  O  O24  1  0.78231000  0.80165900  0.96083000  1.0
  O  O25  1  0.76324100  0.15837400  0.28115700  1.0
  O  O26  1  0.85045100  0.00000000  0.75000000  1.0
  O  O27  1  0.88333000  0.48842100  0.11248000  1.0
  O  O28  1  0.38977800  0.04609100  0.57053000  1.0
  O  O29  1  0.92774500  0.72734600  0.71481900  1.0
  O  O30  1  0.35100200  0.69195300  0.94153700  1.0
  O  O31  1  0.11667000  0.48842100  0.61248000  1.0
  O  O32  1  0.71624300  0.52615000  0.87062400  1.0
  O  O33  1  0.38977800  0.95390900  0.92947000  1.0
  O  O34  1  0.71624300  0.47385000  0.62937600  1.0
  O  O35  1  0.42429800  0.41690000  0.88312100  1.0
  O  O36  1  0.91232400  0.14156900  0.04421300  1.0
  O  O37  1  0.07225500  0.72734600  0.21481900  1.0
  O  O38  1  0.64899800  0.30804700  0.05846300  1.0
  O  O39  1  0.35100200  0.30804700  0.55846300  1.0
  O  O40  1  0.92774500  0.27265400  0.78518100  1.0
  O  O41  1  0.61022200  0.95390900  0.42947000  1.0
  O  O42  1  0.21769000  0.80165900  0.46083000  1.0
  O  O43  1  0.57570200  0.58310000  0.11687900  1.0
  O  O44  1  0.38186400  0.18703600  0.28441200  1.0
  O  O45  1  0.28375700  0.47385000  0.12937600  1.0
  O  O46  1  0.08767600  0.14156900  0.54421300  1.0
  O  O47  1  0.28375700  0.52615000  0.37062400  1.0
  O  O48  1  0.88333000  0.51157900  0.38752000  1.0
  O  O49  1  0.57570200  0.41690000  0.38312100  1.0
  O  O50  1  0.11667000  0.51157900  0.88752000  1.0
  O  O51  1  0.61813600  0.18703600  0.78441200  1.0
  O  O52  1  0.61813600  0.81296400  0.71558800  1.0
  O  O53  1  0.08767600  0.85843100  0.95578700  1.0
  O  O54  1  0.07225500  0.27265400  0.28518100  1.0
  O  O55  1  0.78231000  0.19834100  0.53917000  1.0
  O  O56  1  0.14954900  0.00000000  0.25000000  1.0
  O  O57  1  0.23675900  0.15837400  0.78115700  1.0
  O  O58  1  0.61022200  0.04609100  0.07053000  1.0
  O  O59  1  0.91232400  0.85843100  0.45578700  1.0
  O  O60  1  0.21769000  0.19834100  0.03917000  1.0
  O  O61  1  0.76324100  0.84162600  0.21884300  1.0
  O  O62  1  0.42429800  0.58310000  0.61687900  1.0
  O  O63  1  0.64899800  0.69195300  0.44153700  1.0
  O  O64  1  0.23675900  0.84162600  0.71884300  1.0
  O  O65  1  0.38186400  0.81296400  0.21558800  1.0

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