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Ca3N2

Elasticity Data ELA

MP-ID: mp-1047 · Space group: R-3c (#167)

Basic Information

Formula
Ca3N2
MP-ID
mp-1047
Elements
2
Sites
10
Density
2.6965
g/cm³
Volume
182.59
ų
Cell a
6.5750
Å
Cell b
6.5750
Å
Cell c
6.5750
Å
α Angle
56.05
°
β Angle
56.05
°
γ Angle
56.05
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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 24)
2θd (Å)Ihkl
19.75 4.4947 5.4 (0,1,1)
19.75 4.4947 10.8 (1,1,0)
28.90 3.0892 3.4 (1,-1,0)
28.90 3.0892 6.7 (1,0,-1)
32.42 2.7617 27.7 (2,2,2)
33.23 2.6961 100.0 (2,1,0)
33.23 2.6961 50.0 (1,2,0)
35.25 2.5459 1.4 (0,2,0)
40.12 2.2474 6.2 (2,0,2)
40.12 2.2474 3.1 (2,2,0)
43.98 2.0589 6.0 (3,1,2)
43.98 2.0589 29.8 (3,2,1)
45.17 2.0074 4.5 (2,0,-1)
45.17 2.0074 4.5 (1,0,-2)
47.05 1.9316 1.9 (3,3,2)
50.20 1.8173 2.2 (3,1,0)
50.20 1.8173 1.5 (1,3,0)
51.22 1.7835 10.6 (2,-1,-1)
51.22 1.7835 21.2 (1,1,-2)
53.05 1.7263 2.7 (3,0,2)
53.05 1.7263 2.7 (3,2,0)
58.29 1.5828 1.7 (4,3,3)
58.35 1.5815 21.2 (4,3,2)
58.35 1.5815 4.2 (3,4,2)
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Energy Properties

Formation Energy/atom
-0.94302
eV/atom
Energy/atom
-8.81750
eV/atom
Energy above Hull
0.0167
eV/atom
Uncorrected Energy
-8.8175
eV/atom
Volume/atom
18.26
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.779
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
70.981
GPa
GVRH
33.499
GPa
Young's Modulus E
86.836
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.119
Vickers Hardness Est.
3.481
GPa
Ductility
Brittle
Anisotropy
0.578
Lame λ
48.648
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5780
Homogeneous Poisson ν
0.2960
Debye Temperature
444.8
K
Sound Velocity
3,935.1
m/s
Homogeneity
0.2960

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1047
Reference Citation

The crystal structure and related material properties of Ca3N2 were obtained from the Materials Project database (MP-ID: mp-1047, 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_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57503857
_cell_length_b   6.57503757
_cell_length_c   6.57503773
_cell_angle_alpha   56.04671973
_cell_angle_beta   56.04673021
_cell_angle_gamma   56.04673457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3N2
_chemical_formula_sum   'Ca6 N4'
_cell_volume   182.58832953
_cell_formula_units_Z   2
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  0.75000000  0.45067741  0.04932259  1.0
  Ca  Ca1  1  0.04932259  0.75000000  0.45067741  1.0
  Ca  Ca2  1  0.45067741  0.04932259  0.75000000  1.0
  Ca  Ca3  1  0.95067741  0.25000000  0.54932259  1.0
  Ca  Ca4  1  0.25000000  0.54932259  0.95067741  1.0
  Ca  Ca5  1  0.54932259  0.95067741  0.25000000  1.0
  N  N6  1  0.85365565  0.85365565  0.85365565  1.0
  N  N7  1  0.64634435  0.64634435  0.64634435  1.0
  N  N8  1  0.14634535  0.14634535  0.14634535  1.0
  N  N9  1  0.35365565  0.35365565  0.35365565  1.0
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