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ZrCoAs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-961689 · Space group: F-43m (#216)

Basic Information

Formula
ZrCoAs
MP-ID
mp-961689
Elements
3
Sites
3
Density
6.2837
g/cm³
Volume
59.48
ų
Cell a
4.3816
Å
Cell b
4.3816
Å
Cell c
4.3816
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 11)
2θd (Å)Ihkl
24.89 3.5775 43.2 (1,1,1)
28.82 3.0982 5.4 (1,1,0)
41.21 2.1908 100.0 (2,1,1)
48.74 1.8683 20.0 (2,2,1)
51.06 1.7888 1.4 (2,2,2)
59.69 1.5491 16.1 (2,2,0)
65.68 1.4216 8.0 (3,2,2)
67.61 1.3856 1.7 (3,2,1)
75.11 1.2649 31.8 (3,1,0)
80.55 1.1925 5.9 (3,3,3)
89.46 1.0954 10.3 (4,2,2)
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Energy Properties

Formation Energy/atom
-0.02669
eV/atom
Energy/atom
-6.81044
eV/atom
Energy above Hull
0.7312
eV/atom
Uncorrected Energy
-6.8104
eV/atom
Volume/atom
19.83
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
1.1547
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.019410
μB/ų

Elastic Properties

KVRH
90.741
GPa
GVRH
-24.859
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.651
Pugh Ratio K/G
-3.650
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.215
Lame λ
107.314
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.8331
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.470%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3520
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.222
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.355
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2150
Homogeneous Poisson ν
0.6510
Homogeneity
0.6510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-961689
Reference Citation

The crystal structure and related material properties of ZrCoAs were obtained from the Materials Project database (MP-ID: mp-961689, 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_ZrCoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38155323
_cell_length_b   4.38155323
_cell_length_c   4.38155323
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoAs
_chemical_formula_sum   'Zr1 Co1 As1'
_cell_volume   59.47976968
_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
  Zr  Zr0  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50000000  1.0
  As  As2  1  0.00000000  0.00000000  0.00000000  1.0
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