Navigation

HEAS Data Platform · Materials Science Database

Ca(ZnSb)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7429 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(ZnSb)2
MP-ID
mp-7429
Elements
3
Sites
5
Density
5.3772
g/cm³
Volume
127.98
ų
Cell a
4.4494
Å
Cell b
4.4494
Å
Cell c
7.4642
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
11.86 7.4642 17.9 (0,0,0,1)
23.08 3.8533 43.0 (1,0,-1,0)
23.08 3.8533 21.5 (1,-1,0,0)
23.84 3.7321 40.4 (0,0,0,2)
26.02 3.4240 100.0 (1,0,-1,1)
33.42 2.6808 87.4 (1,0,-1,2)
36.10 2.4881 12.2 (0,0,0,3)
40.55 2.2247 39.8 (1,1,-2,0)
40.55 2.2247 79.6 (2,-1,-1,0)
42.40 2.1320 1.8 (1,1,-2,1)
42.40 2.1320 3.6 (2,-1,-1,1)
43.29 2.0902 85.6 (1,0,-1,3)
47.17 1.9267 6.4 (2,0,-2,0)
47.17 1.9267 3.2 (2,-2,0,0)
47.58 1.9110 12.7 (1,1,-2,2)
47.58 1.9110 25.4 (2,-1,-1,2)
48.80 1.8661 2.4 (0,0,0,4)
48.82 1.8655 11.6 (2,0,-2,1)
48.82 1.8655 5.8 (2,-2,0,1)
53.53 1.7120 14.5 (2,0,-2,2)
53.53 1.7120 7.3 (2,-2,0,2)
55.40 1.6584 20.1 (2,-1,-1,3)
60.81 1.5233 20.2 (2,0,-2,3)
60.81 1.5233 10.1 (2,-2,0,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.52343
eV/atom
Energy/atom
-3.08005
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8078
eV/atom
Volume/atom
25.60
ų
c/a Ratio
1.6776

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
43.544
GPa
GVRH
14.186
GPa
Young's Modulus E
38.389
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.070
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
4.918
Lame λ
34.087
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 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
0.2518
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.576%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3842
smaller = more stable mixing
VEC
7.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Zn-rich Multi-Component
Matrix Element
Zn · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.9180
Homogeneous Poisson ν
0.3530
Debye Temperature
184.5
K
Sound Velocity
1,826.9
m/s
Homogeneity
0.3530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7429
Reference Citation

The crystal structure and related material properties of Ca(ZnSb)2 were obtained from the Materials Project database (MP-ID: mp-7429, 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(ZnSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44944222
_cell_length_b   4.44944234
_cell_length_c   7.46421162
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(ZnSb)2
_chemical_formula_sum   'Ca1 Zn2 Sb2'
_cell_volume   127.97519517
_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
  Zn  Zn1  1  0.33333300  0.66666700  0.63387486  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.36612514  1.0
  Sb  Sb3  1  0.33333300  0.66666700  0.25920764  1.0
  Sb  Sb4  1  0.66666700  0.33333300  0.74079236  1.0
Get direct link