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HEAS Data Platform · Materials Science Database

Ca(ZnAs)2

Elasticity Data ELA

MP-ID: mp-9571 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(ZnAs)2
MP-ID
mp-9571
Elements
3
Sites
5
Density
5.0995
g/cm³
Volume
104.44
ų
Cell a
4.1486
Å
Cell b
4.1486
Å
Cell c
7.0073
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
12.63 7.0073 24.7 (0,0,0,1)
24.78 3.5928 44.9 (1,0,-1,0)
25.42 3.5037 18.2 (0,0,0,2)
27.91 3.1970 67.0 (1,0,-1,1)
35.80 2.5084 81.3 (1,0,-1,2)
38.54 2.3358 13.9 (0,0,0,3)
43.64 2.0743 100.0 (2,-1,-1,0)
45.61 1.9890 6.8 (2,-1,-1,1)
46.37 1.9583 65.1 (1,0,-1,3)
50.83 1.7964 6.4 (2,0,-2,0)
51.18 1.7849 16.3 (2,-1,-1,2)
52.59 1.7401 10.7 (2,0,-2,1)
57.67 1.5985 19.2 (2,0,-2,2)
58.63 1.5746 1.1 (1,0,-1,4)
59.61 1.5510 21.7 (2,-1,-1,3)
65.56 1.4240 22.3 (2,0,-2,3)
69.18 1.3579 1.7 (3,-1,-2,0)
69.18 1.3579 3.4 (2,1,-3,0)
70.34 1.3384 1.1 (2,-1,-1,4)
70.66 1.3331 8.5 (3,-1,-2,1)
72.38 1.3057 19.3 (1,0,-1,5)
75.01 1.2662 16.8 (3,-1,-2,2)
80.14 1.1976 15.6 (3,0,-3,0)
81.55 1.1805 1.2 (3,0,-3,1)
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Energy Properties

Formation Energy/atom
-0.65556
eV/atom
Energy/atom
-3.42863
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6532
eV/atom
Volume/atom
20.89
ų
c/a Ratio
1.6891

Electronic Properties

Metallic
Non-metal
Band Gap
0.391
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
57.237
GPa
GVRH
35.241
GPa
Young's Modulus E
87.720
GPa
Poisson Ratio ν
0.245
Pugh Ratio K/G
1.624
Vickers Hardness Est.
6.112
GPa
Ductility
Ductile
Anisotropy
0.394
Lame λ
33.743
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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3940
Homogeneous Poisson ν
0.2450
Debye Temperature
388.9
K
Sound Velocity
2,916.7
m/s
Homogeneity
0.2450

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9571
Reference Citation

The crystal structure and related material properties of Ca(ZnAs)2 were obtained from the Materials Project database (MP-ID: mp-9571, 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(ZnAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14855242
_cell_length_b   4.14855236
_cell_length_c   7.00734228
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(ZnAs)2
_chemical_formula_sum   'Ca1 Zn2 As2'
_cell_volume   104.44246623
_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  0.63046650  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.36953350  1.0
  As  As3  1  0.33333300  0.66666700  0.26048876  1.0
  As  As4  1  0.66666700  0.33333300  0.73951124  1.0
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