Ca(ZnAs)2
Elasticity Data ELAMP-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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
3D Crystal Structure Rendering
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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
