Ca2V3Co2AgO12

High-Entropy Materials HEA

MP-ID: mp-726140 · Space group: I4_1/acd (#142)

Materials Project API

Basic Information

Formula

Ca2V3Co2AgO12

MP-ID

mp-726140

Elements

Sites

Density

4.2822

g/cm³

Volume

1,009.33

Å³

Cell a

10.9451

Cell b

10.9451

Cell c

10.9451

α Angle

109.39

β Angle

109.39

γ Angle

109.62

Space Group

I4_1/acd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

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
14.00	6.3251	21.8	(1,-1,1)
17.18	5.1620	4.7	(2,-1,-1)
17.20	5.1547	14.1	(1,1,-2)
19.85	4.4725	1.8	(2,-2,0)
19.88	4.4662	7.0	(2,0,-2)
26.37	3.3802	2.0	(3,-2,-1)
26.38	3.3782	14.0	(3,-1,-2)
26.41	3.3748	1.3	(2,1,-3)
28.22	3.1626	94.5	(2,-2,2)
28.30	3.1536	11.8	(2,2,-2)
31.63	2.8287	95.5	(3,-3,1)
31.65	2.8271	48.1	(3,-1,-3)
31.70	2.8223	100.0	(3,1,-3)
33.26	2.6939	13.5	(4,-1,-2)
34.76	2.5810	65.0	(4,-2,-2)
34.81	2.5773	68.0	(2,2,-4)
36.21	2.4806	3.6	(4,-3,-1)
36.24	2.4785	5.6	(4,-1,-3)
36.27	2.4766	4.6	(3,1,-4)
39.00	2.3094	1.3	(4,-3,-2)
39.01	2.3087	18.5	(4,-2,-3)
39.09	2.3042	1.1	(3,2,-4)
40.33	2.2363	2.4	(4,-4,0)
40.39	2.2331	3.9	(4,0,-4)

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Energy Properties

Formation Energy/atom

-2.14913

eV/atom

Energy/atom

-7.53654

eV/atom

Energy above Hull

0.1630

eV/atom

Uncorrected Energy

-6.7055

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0300

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9882

J/mol·K

Ω Parameter

11.9102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9413

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7465

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxvgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-726140

Reference Citation

The crystal structure and related material properties of Ca2V3Co2AgO12 were obtained from the Materials Project database (MP-ID: mp-726140, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca2V3Co2AgO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.94507554
_cell_length_b   10.94507554
_cell_length_c   10.94507554
_cell_angle_alpha   109.39469350
_cell_angle_beta   109.39469350
_cell_angle_gamma   109.62438356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2V3Co2AgO12
_chemical_formula_sum   'Ca8 V12 Co8 Ag4 O48'
_cell_volume   1009.32741881
_cell_formula_units_Z   4
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  0.37500000  0.24831600  0.37331600  1.0
  Ca  Ca1  1  0.75168400  0.12500000  0.12668400  1.0
  Ca  Ca2  1  0.99831600  0.62500000  0.87331600  1.0
  Ca  Ca3  1  0.37500000  0.74831600  0.87331600  1.0
  Ca  Ca4  1  0.87500000  0.00168400  0.62668400  1.0
  Ca  Ca5  1  0.25168400  0.12500000  0.62668400  1.0
  Ca  Ca6  1  0.49831600  0.62500000  0.37331600  1.0
  Ca  Ca7  1  0.87500000  0.50168400  0.12668400  1.0
  V  V8  1  0.74870100  0.62500000  0.62370100  1.0
  V  V9  1  0.00000000  0.00000000  0.00000000  1.0
  V  V10  1  0.75000000  0.25000000  0.50000000  1.0
  V  V11  1  0.37500000  0.99870100  0.12370100  1.0
  V  V12  1  0.37500000  0.49870100  0.62370100  1.0
  V  V13  1  0.00129900  0.12500000  0.37629900  1.0
  V  V14  1  0.24870100  0.62500000  0.12370100  1.0
  V  V15  1  0.87500000  0.75129900  0.37629900  1.0
  V  V16  1  0.87500000  0.25129900  0.87629900  1.0
  V  V17  1  0.50000000  0.50000000  0.00000000  1.0
  V  V18  1  0.25000000  0.75000000  0.50000000  1.0
  V  V19  1  0.50129900  0.12500000  0.87629900  1.0
  Co  Co20  1  0.12500000  0.87500000  0.25000000  1.0
  Co  Co21  1  0.62500000  0.87500000  0.75000000  1.0
  Co  Co22  1  0.62500000  0.87500000  0.25000000  1.0
  Co  Co23  1  0.12500000  0.37500000  0.75000000  1.0
  Co  Co24  1  0.12500000  0.37500000  0.25000000  1.0
  Co  Co25  1  0.62500000  0.37500000  0.75000000  1.0
  Co  Co26  1  0.62500000  0.37500000  0.25000000  1.0
  Co  Co27  1  0.12500000  0.87500000  0.75000000  1.0
  Ag  Ag28  1  0.00000000  0.50000000  0.50000000  1.0
  Ag  Ag29  1  0.50000000  0.00000000  0.50000000  1.0
  Ag  Ag30  1  0.75000000  0.75000000  0.00000000  1.0
  Ag  Ag31  1  0.25000000  0.25000000  0.00000000  1.0
  O  O32  1  0.33108100  0.46032700  0.43984800  1.0
  O  O33  1  0.22289700  0.76749900  0.65348800  1.0
  O  O34  1  0.93263500  0.67328400  0.66470800  1.0
  O  O35  1  0.60876700  0.47952100  0.43984800  1.0
  O  O36  1  0.13598900  0.18059100  0.15348800  1.0
  O  O37  1  0.42328400  0.18263500  0.16470800  1.0
  O  O38  1  0.73250100  0.27710300  0.34651200  1.0
  O  O39  1  0.61401100  0.26749900  0.54460200  1.0
  O  O40  1  0.23207300  0.49142400  0.66470800  1.0
  O  O41  1  0.93059100  0.38598900  0.65348800  1.0
  O  O42  1  0.01749900  0.86401100  0.04460200  1.0
  O  O43  1  0.53967300  0.97952100  0.87075400  1.0
  O  O44  1  0.00857600  0.26792700  0.33529200  1.0
  O  O45  1  0.22952100  0.85876700  0.93984800  1.0
  O  O46  1  0.32671600  0.99142400  0.25935100  1.0
  O  O47  1  0.74142400  0.57671600  0.75935100  1.0
  O  O48  1  0.52047900  0.96032700  0.12924600  1.0
  O  O49  1  0.81940900  0.97289700  0.95539800  1.0
  O  O50  1  0.72289700  0.06940900  0.45539800  1.0
  O  O51  1  0.41891900  0.35876700  0.62924600  1.0
  O  O52  1  0.03967300  0.16891900  0.56015200  1.0
  O  O53  1  0.81736500  0.98207300  0.24064900  1.0
  O  O54  1  0.10876700  0.66891900  0.12924600  1.0
  O  O55  1  0.51792700  0.68263500  0.75935100  1.0
  O  O56  1  0.73207300  0.06736500  0.74064900  1.0
  O  O57  1  0.14123300  0.08108100  0.37075400  1.0
  O  O58  1  0.43263500  0.76792700  0.25935100  1.0
  O  O59  1  0.21032700  0.58108100  0.93984800  1.0
  O  O60  1  0.83108100  0.39123300  0.87075400  1.0
  O  O61  1  0.52710300  0.68059100  0.04460200  1.0
  O  O62  1  0.43059100  0.77710300  0.54460200  1.0
  O  O63  1  0.72952100  0.78967300  0.37075400  1.0
  O  O64  1  0.50857600  0.17328400  0.74064900  1.0
  O  O65  1  0.92328400  0.75857600  0.24064900  1.0
  O  O66  1  0.02047900  0.89123300  0.56015200  1.0
  O  O67  1  0.24142400  0.48207300  0.16470800  1.0
  O  O68  1  0.71032700  0.77047900  0.62924600  1.0
  O  O69  1  0.23250100  0.88598900  0.45539800  1.0
  O  O70  1  0.31940900  0.36401100  0.84651200  1.0
  O  O71  1  0.01792700  0.25857600  0.83529200  1.0
  O  O72  1  0.63598900  0.48250100  0.95539800  1.0
  O  O73  1  0.51749900  0.47289700  0.15348800  1.0
  O  O74  1  0.82671600  0.56736500  0.33529200  1.0
  O  O75  1  0.11401100  0.56940900  0.34651200  1.0
  O  O76  1  0.64123300  0.27047900  0.06015200  1.0
  O  O77  1  0.31736500  0.07671600  0.83529200  1.0
  O  O78  1  0.02710300  0.98250100  0.84651200  1.0
  O  O79  1  0.91891900  0.28967300  0.06015200  1.0

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