Ca(AgO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044625 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Ca(AgO2)2

MP-ID

mp-1044625

Elements

Sites

Density

5.1578

g/cm³

Volume

617.78

Å³

Cell a

6.6451

Cell b

6.6451

Cell c

16.1546

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.40	5.7548	2.8	(1,-1,0,0)
15.40	5.7548	5.6	(1,0,-1,0)
16.35	5.4211	93.8	(1,0,-1,1)
16.46	5.3849	58.2	(0,0,0,3)
18.93	4.6869	10.0	(1,0,-1,2)
22.61	3.9320	2.0	(1,-1,0,3)
22.61	3.9320	3.9	(1,0,-1,3)
26.83	3.3226	11.1	(2,-1,-1,0)
26.97	3.3058	25.6	(1,0,-1,4)
31.08	2.8774	1.6	(2,0,-2,0)
31.58	2.8328	30.3	(2,-2,0,1)
31.58	2.8328	60.7	(2,0,-2,1)
31.64	2.8276	87.4	(2,-1,-1,3)
31.64	2.8276	43.7	(1,1,-2,3)
31.76	2.8173	66.8	(1,0,-1,5)
33.05	2.7106	73.3	(2,0,-2,2)
33.28	2.6924	21.8	(0,0,0,6)
35.37	2.5378	1.2	(2,0,-2,3)
38.41	2.3435	100.0	(2,0,-2,4)
41.91	2.1557	5.8	(3,-1,-2,1)
41.91	2.1557	2.9	(2,1,-3,1)
42.05	2.1488	8.0	(2,0,-2,5)
42.19	2.1420	5.8	(1,0,-1,7)
43.07	2.1003	1.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-1.08412

eV/atom

Energy/atom

-5.01030

eV/atom

Energy above Hull

0.2594

eV/atom

Uncorrected Energy

-4.6177

eV/atom

Volume/atom

14.71

Å³

c/a Ratio

2.4311

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.8911

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017630

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.6659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.080%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9453

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.389

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaedsdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044625

Reference Citation

The crystal structure and related material properties of Ca(AgO2)2 were obtained from the Materials Project database (MP-ID: mp-1044625, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca(AgO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64512110
_cell_length_b   6.64512110
_cell_length_c   16.15464500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(AgO2)2
_chemical_formula_sum   'Ca6 Ag12 O24'
_cell_volume   617.77994009
_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  0.33333300  0.66666700  0.95469400  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.62156900  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.00024300  1.0
  Ca  Ca3  1  0.66666700  0.33333300  0.28422000  1.0
  Ca  Ca4  1  0.33333300  0.66666700  0.71425800  1.0
  Ca  Ca5  1  0.00000000  0.00000000  0.37383400  1.0
  Ag  Ag6  1  0.83435100  0.66870100  0.83394600  1.0
  Ag  Ag7  1  0.33129900  0.16564900  0.83394600  1.0
  Ag  Ag8  1  0.49865000  0.99730000  0.49897100  1.0
  Ag  Ag9  1  0.83435100  0.16564900  0.83394600  1.0
  Ag  Ag10  1  0.66666700  0.33333300  0.66579200  1.0
  Ag  Ag11  1  0.00270000  0.50135000  0.49897100  1.0
  Ag  Ag12  1  0.16910200  0.33820400  0.16626600  1.0
  Ag  Ag13  1  0.49865000  0.50135000  0.49897100  1.0
  Ag  Ag14  1  0.16910200  0.83089800  0.16626600  1.0
  Ag  Ag15  1  0.33333300  0.66666700  0.33404000  1.0
  Ag  Ag16  1  0.66179600  0.83089800  0.16626600  1.0
  Ag  Ag17  1  0.66666700  0.33333300  0.04208000  1.0
  O  O18  1  0.69460600  0.84730300  0.90305100  1.0
  O  O19  1  0.00000000  0.00000000  0.76011000  1.0
  O  O20  1  0.15269700  0.84730300  0.90305100  1.0
  O  O21  1  0.15269700  0.30539400  0.90305100  1.0
  O  O22  1  0.52533200  0.05066300  0.76055600  1.0
  O  O23  1  0.37444000  0.18722000  0.57657300  1.0
  O  O24  1  0.52533200  0.47466800  0.76055600  1.0
  O  O25  1  0.66666700  0.33333300  0.90838500  1.0
  O  O26  1  0.81278000  0.18722000  0.57657300  1.0
  O  O27  1  0.66666700  0.33333300  0.42879300  1.0
  O  O28  1  0.94933700  0.47466800  0.76055600  1.0
  O  O29  1  0.81278000  0.62556000  0.57657300  1.0
  O  O30  1  0.18407700  0.36815400  0.42144300  1.0
  O  O31  1  0.04212600  0.52106300  0.24531800  1.0
  O  O32  1  0.18407700  0.81592300  0.42144300  1.0
  O  O33  1  0.33333300  0.66666700  0.57323500  1.0
  O  O34  1  0.33333300  0.66666700  0.09402900  1.0
  O  O35  1  0.47893700  0.52106300  0.24531800  1.0
  O  O36  1  0.63184600  0.81592300  0.42144300  1.0
  O  O37  1  0.47893700  0.95787400  0.24531800  1.0
  O  O38  1  0.84503100  0.69006200  0.09804800  1.0
  O  O39  1  0.00000000  0.00000000  0.23332000  1.0
  O  O40  1  0.84503100  0.15496900  0.09804800  1.0
  O  O41  1  0.30993800  0.15496900  0.09804800  1.0

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