Ca7Cu17O24

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765523 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ca7Cu17O24

MP-ID

mp-765523

Elements

Sites

Density

4.8921

g/cm³

Volume

592.24

Å³

Cell a

3.6407

Cell b

9.8969

Cell c

16.4370

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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 24)

2θ	d (Å)	I	hkl
5.38	16.4370	4.2	(0,0,1)
8.94	9.8969	1.6	(0,1,0)
10.43	8.4786	1.7	(0,1,1)
10.76	8.2185	1.0	(0,0,2)
17.93	4.9485	4.7	(0,2,0)
23.44	3.7951	8.1	(0,1,4)
24.45	3.6407	26.1	(1,0,0)
26.08	3.4168	22.6	(1,1,0)
30.48	2.9325	71.5	(1,2,0)
32.87	2.7250	96.5	(1,0,4)
34.13	2.6272	24.3	(1,1,4)
34.88	2.5725	89.1	(0,3,4)
36.31	2.4742	1.9	(0,4,0)
36.76	2.4446	100.0	(1,3,0)
43.05	2.1010	9.4	(1,3,4)
44.07	2.0546	65.6	(0,0,8)
44.26	2.0464	25.6	(1,4,0)
51.01	1.7903	19.0	(2,1,0)
51.04	1.7893	6.4	(1,0,8)
51.93	1.7608	5.6	(1,1,8)
52.63	1.7390	2.2	(1,5,0)
54.53	1.6827	22.5	(1,2,8)
55.19	1.6643	3.7	(2,0,4)
55.73	1.6495	30.1	(0,6,0)

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Energy Properties

Formation Energy/atom

-1.59902

eV/atom

Energy/atom

-5.81728

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-5.4738

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

4.5149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0489

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003460

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

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2721

J/mol·K

Ω Parameter

1.9190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9465

smaller = more stable mixing

VEC

6.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.892

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaacywxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765523

Reference Citation

The crystal structure and related material properties of Ca7Cu17O24 were obtained from the Materials Project database (MP-ID: mp-765523, 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_Ca7Cu17O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64064800
_cell_length_b   9.89690100
_cell_length_c   16.43700400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Cu17O24
_chemical_formula_sum   'Ca7 Cu17 O24'
_cell_volume   592.24387448
_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
  Ca  Ca0  1  0.35096000  0.00000000  0.62475700  1.0
  Ca  Ca1  1  0.35903800  0.00000000  0.87373800  1.0
  Ca  Ca2  1  0.35903800  0.00000000  0.12626200  1.0
  Ca  Ca3  1  0.35096000  0.00000000  0.37524300  1.0
  Ca  Ca4  1  0.63244700  0.50000000  0.74697800  1.0
  Ca  Ca5  1  0.64581300  0.50000000  0.00000000  1.0
  Ca  Ca6  1  0.63244700  0.50000000  0.25302200  1.0
  Cu  Cu7  1  0.85766500  0.83231500  0.25185500  1.0
  Cu  Cu8  1  0.84243400  0.83241600  0.50000000  1.0
  Cu  Cu9  1  0.85707500  0.83487500  0.00000000  1.0
  Cu  Cu10  1  0.85766500  0.83231500  0.74814500  1.0
  Cu  Cu11  1  0.85766500  0.16768500  0.74814500  1.0
  Cu  Cu12  1  0.85707500  0.16512500  0.00000000  1.0
  Cu  Cu13  1  0.85766500  0.16768500  0.25185500  1.0
  Cu  Cu14  1  0.84243400  0.16758400  0.50000000  1.0
  Cu  Cu15  1  0.14570500  0.33978400  0.62082000  1.0
  Cu  Cu16  1  0.14659400  0.33580100  0.87383800  1.0
  Cu  Cu17  1  0.14659400  0.33580100  0.12616200  1.0
  Cu  Cu18  1  0.14570500  0.33978400  0.37918000  1.0
  Cu  Cu19  1  0.53866100  0.50000000  0.50000000  1.0
  Cu  Cu20  1  0.14570500  0.66021600  0.62082000  1.0
  Cu  Cu21  1  0.14659400  0.66419900  0.87383800  1.0
  Cu  Cu22  1  0.14659400  0.66419900  0.12616200  1.0
  Cu  Cu23  1  0.14570500  0.66021600  0.37918000  1.0
  O  O24  1  0.88834100  0.83094300  0.12585200  1.0
  O  O25  1  0.88622700  0.82872700  0.37803600  1.0
  O  O26  1  0.88834100  0.83094300  0.87414800  1.0
  O  O27  1  0.88622700  0.82872700  0.62196400  1.0
  O  O28  1  0.61137200  0.00000000  0.74862000  1.0
  O  O29  1  0.59991700  0.00000000  0.00000000  1.0
  O  O30  1  0.59448900  0.00000000  0.50000000  1.0
  O  O31  1  0.61137200  0.00000000  0.25138000  1.0
  O  O32  1  0.88834100  0.16905700  0.87414800  1.0
  O  O33  1  0.88622700  0.17127300  0.62196400  1.0
  O  O34  1  0.88834100  0.16905700  0.12585200  1.0
  O  O35  1  0.88622700  0.17127300  0.37803600  1.0
  O  O36  1  0.11403600  0.33696800  0.74545800  1.0
  O  O37  1  0.11607400  0.33216400  0.00000000  1.0
  O  O38  1  0.11403600  0.33696800  0.25454200  1.0
  O  O39  1  0.08591700  0.33507500  0.50000000  1.0
  O  O40  1  0.43607900  0.50000000  0.61399700  1.0
  O  O41  1  0.40666900  0.50000000  0.87450800  1.0
  O  O42  1  0.40666900  0.50000000  0.12549200  1.0
  O  O43  1  0.43607900  0.50000000  0.38600300  1.0
  O  O44  1  0.11403600  0.66303200  0.74545800  1.0
  O  O45  1  0.11607400  0.66783600  0.00000000  1.0
  O  O46  1  0.11403600  0.66303200  0.25454200  1.0
  O  O47  1  0.08591700  0.66492500  0.50000000  1.0

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