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Ca2Co(AsO5)2

High-Entropy Materials HEA

MP-ID: mp-1103860 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Co(AsO5)2
MP-ID
mp-1103860
Elements
4
Sites
15
Density
3.6153
g/cm³
Volume
206.19
ų
Cell a
5.1150
Å
Cell b
6.4220
Å
Cell c
7.1670
Å
α Angle
104.42
°
β Angle
97.47
°
γ Angle
111.19
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.15 6.7322 65.6 (0,0,1)
15.62 5.6727 1.6 (0,1,0)
16.91 5.2433 100.0 (0,1,-1)
19.15 4.6345 31.9 (1,-1,0)
19.19 4.6256 15.5 (1,0,0)
23.49 3.7867 54.7 (1,-1,-1)
25.89 3.4411 59.6 (1,0,1)
26.10 3.4139 66.4 (0,1,-2)
26.48 3.3661 55.1 (0,0,2)
28.04 3.1827 16.6 (1,1,-1)
28.75 3.1053 28.9 (1,0,-2)
29.42 3.0355 90.8 (1,-2,0)
29.50 3.0279 97.1 (1,1,0)
30.00 2.9787 7.6 (1,-2,1)
30.02 2.9770 2.8 (0,2,-1)
31.54 2.8364 17.1 (0,2,0)
32.59 2.7472 34.7 (1,1,-2)
32.60 2.7464 32.5 (1,-1,2)
33.17 2.7012 32.6 (1,-1,-2)
34.20 2.6217 5.0 (0,2,-2)
34.56 2.5952 28.1 (1,-2,-1)
35.09 2.5577 3.2 (0,1,2)
35.40 2.5358 61.8 (2,-1,0)
36.04 2.4921 18.5 (1,-2,2)
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Energy Properties

Formation Energy/atom
-1.88037
eV/atom
Energy/atom
-6.54466
eV/atom
Energy above Hull
0.1746
eV/atom
Uncorrected Energy
-5.9775
eV/atom
Volume/atom
13.75
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.2612
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.006120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9882
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2155
J/mol·K
Ω Parameter
9.3420
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.228%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9005
smaller = more stable mixing
VEC
3.933
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.394
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7128
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103860
Reference Citation

The crystal structure and related material properties of Ca2Co(AsO5)2 were obtained from the Materials Project database (MP-ID: mp-1103860, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca2Co(AsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11502120
_cell_length_b   6.42197820
_cell_length_c   7.16701649
_cell_angle_alpha   104.41713689
_cell_angle_beta   97.47085948
_cell_angle_gamma   111.18741460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Co(AsO5)2
_chemical_formula_sum   'Ca2 Co1 As2 O10'
_cell_volume   206.19336205
_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  0.35726100  0.73398800  0.26726900  1.0
  Ca  Ca1  1  0.64273900  0.26601200  0.73273100  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.32958900  0.68628800  0.76548300  1.0
  As  As4  1  0.67041100  0.31371200  0.23451700  1.0
  O  O5  1  0.03396800  0.66279000  0.86672300  1.0
  O  O6  1  0.96603200  0.33721000  0.13327700  1.0
  O  O7  1  0.60874500  0.81887100  0.98909700  1.0
  O  O8  1  0.39125500  0.18112900  0.01090300  1.0
  O  O9  1  0.36387300  0.85276900  0.61041400  1.0
  O  O10  1  0.63612700  0.14723100  0.38958600  1.0
  O  O11  1  0.30871500  0.41401200  0.65726500  1.0
  O  O12  1  0.69128500  0.58598800  0.34273500  1.0
  O  O13  1  0.90849300  0.03044000  0.77615700  1.0
  O  O14  1  0.09150700  0.96956000  0.22384300  1.0
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