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HEAS Data Platform · Materials Science Database

Ca2ZnN2

Elasticity Data ELA

MP-ID: mp-8818 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2ZnN2
MP-ID
mp-8818
Elements
3
Sites
5
Density
3.5840
g/cm³
Volume
80.42
ų
Cell a
3.5796
Å
Cell b
3.5796
Å
Cell c
6.7675
Å
α Angle
105.34
°
β Angle
105.34
°
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
14.11 6.2763 5.4 (0,0,1)
25.88 3.4424 21.9 (1,0,0)
32.93 2.7201 100.0 (1,0,1)
35.46 2.5312 80.1 (1,1,-1)
38.34 2.3475 2.7 (1,1,-2)
43.25 2.0921 19.8 (0,0,3)
44.06 2.0554 3.3 (1,0,2)
51.03 1.7898 12.7 (0,2,-1)
51.03 1.7898 12.7 (2,0,-1)
53.22 1.7212 1.2 (2,0,0)
57.12 1.6126 31.9 (1,1,-4)
57.48 1.6033 1.9 (1,0,3)
58.09 1.5880 2.0 (1,2,-2)
58.09 1.5880 2.0 (2,1,-2)
62.08 1.4952 15.3 (1,2,-3)
62.08 1.4952 15.3 (2,1,-3)
69.06 1.3600 8.5 (0,2,2)
69.06 1.3600 8.5 (2,0,-4)
70.63 1.3336 1.8 (1,1,-5)
72.77 1.2996 10.7 (1,0,4)
75.05 1.2656 7.0 (2,2,-2)
81.60 1.1799 1.2 (2,0,3)
84.42 1.1475 3.1 (0,3,0)
84.42 1.1475 3.1 (3,0,-3)
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Energy Properties

Formation Energy/atom
-0.84896
eV/atom
Energy/atom
-5.23846
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.1234
eV/atom
Volume/atom
16.08
ų
c/a Ratio
1.8906

Electronic Properties

Metallic
Non-metal
Band Gap
0.761
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
81.760
GPa
GVRH
44.530
GPa
Young's Modulus E
113.064
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.836
Vickers Hardness Est.
6.052
GPa
Ductility
Brittle
Anisotropy
0.913
Lame λ
52.073
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9130
Homogeneous Poisson ν
0.2700
Debye Temperature
462.5
K
Sound Velocity
3,922.4
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8818
Reference Citation

The crystal structure and related material properties of Ca2ZnN2 were obtained from the Materials Project database (MP-ID: mp-8818, 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_Ca2ZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57963046
_cell_length_b   3.57963100
_cell_length_c   6.76750743
_cell_angle_alpha   105.33557503
_cell_angle_beta   105.33557372
_cell_angle_gamma   89.99999943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnN2
_chemical_formula_sum   'Ca2 Zn1 N2'
_cell_volume   80.42332148
_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  0.66285743  0.66285743  0.32571485  1.0
  Ca  Ca1  1  0.33714257  0.33714257  0.67428515  1.0
  Zn  Zn2  1  -0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.85432864  0.85432864  0.70865829  1.0
  N  N4  1  0.14567136  0.14567136  0.29134171  1.0
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