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Ca(CoAs)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-569298 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(CoAs)2
MP-ID
mp-569298
Elements
3
Sites
5
Density
6.3017
g/cm³
Volume
81.10
ų
Cell a
4.0087
Å
Cell b
4.0087
Å
Cell c
5.7885
Å
α Angle
110.26
°
β Angle
110.26
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.57 5.0470 62.9 (0,0,1)
23.88 3.7257 37.4 (1,0,0)
31.56 2.8346 14.2 (1,-1,0)
34.81 2.5772 92.9 (1,0,1)
34.81 2.5772 31.0 (0,1,-2)
36.35 2.4715 76.6 (1,-1,1)
45.24 2.0044 100.0 (2,0,-1)
48.29 1.8848 85.8 (1,1,1)
48.89 1.8628 16.8 (2,0,0)
50.63 1.8031 11.4 (1,0,2)
50.63 1.8031 3.8 (0,1,-3)
51.79 1.7651 9.8 (2,1,-1)
58.32 1.5822 52.9 (2,-1,1)
64.40 1.4467 25.1 (1,1,2)
64.40 1.4467 8.4 (1,1,-4)
65.90 1.4173 30.6 (2,-2,0)
68.80 1.3645 5.6 (2,2,-1)
69.24 1.3569 1.6 (0,1,3)
69.24 1.3569 4.9 (1,0,3)
70.21 1.3405 6.8 (2,-1,2)
70.21 1.3405 4.1 (2,1,-4)
71.18 1.3247 1.5 (3,0,-1)
74.91 1.2677 2.6 (3,-1,-1)
75.32 1.2618 8.6 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.61444
eV/atom
Energy/atom
-13.19881
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1988
eV/atom
Volume/atom
16.22
ų
c/a Ratio
1.4440

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.6299
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020100
μB/ų

Elastic Properties

KVRH
93.548
GPa
GVRH
47.963
GPa
Young's Modulus E
122.887
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.950
Vickers Hardness Est.
5.809
GPa
Ductility
Brittle
Anisotropy
0.641
Lame λ
61.573
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
3.3763
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.986%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4333
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.549
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
Co-rich Multi-Component
Matrix Element
Co · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6410
Homogeneous Poisson ν
0.2810
Debye Temperature
451.5
K
Sound Velocity
3,074.3
m/s
Homogeneity
0.2810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-569298
Reference Citation

The crystal structure and related material properties of Ca(CoAs)2 were obtained from the Materials Project database (MP-ID: mp-569298, 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_Ca(CoAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00872291
_cell_length_b   4.00872273
_cell_length_c   5.78854213
_cell_angle_alpha   110.25894229
_cell_angle_beta   110.25894749
_cell_angle_gamma   90.00000210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CoAs)2
_chemical_formula_sum   'Ca1 Co2 As2'
_cell_volume   81.10471153
_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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co2  1  0.75000000  0.25000000  0.50000000  1.0
  As  As3  1  0.36348383  0.36348383  0.72696767  1.0
  As  As4  1  0.63651617  0.63651617  0.27303233  1.0
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