Ca3N2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1013524 · Space group: Pm-3m (#221)
Basic Information
Formula
Ca3N2
MP-ID
mp-1013524
Elements
2
Sites
5
Density
2.5272
g/cm³
Volume
97.41
ų
Cell a
4.6011
Å
Cell b
4.6011
Å
Cell c
4.6011
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.29 | 4.6011 | 36.8 | (1,0,0) |
| 27.41 | 3.2535 | 3.0 | (1,1,0) |
| 33.74 | 2.6565 | 100.0 | (1,1,1) |
| 39.16 | 2.3006 | 70.2 | (2,0,0) |
| 44.01 | 2.0577 | 14.9 | (2,1,0) |
| 48.46 | 1.8784 | 1.9 | (2,1,1) |
| 56.58 | 1.6268 | 41.1 | (2,2,0) |
| 60.35 | 1.5337 | 6.6 | (3,0,0) |
| 63.99 | 1.4550 | 1.0 | (3,1,0) |
| 67.52 | 1.3873 | 32.8 | (3,1,1) |
| 70.96 | 1.3282 | 12.6 | (2,2,2) |
| 74.33 | 1.2761 | 2.7 | (3,2,0) |
| 77.65 | 1.2297 | 1.2 | (3,2,1) |
| 84.16 | 1.1503 | 5.7 | (4,0,0) |
| 87.39 | 1.1159 | 3.4 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.44855
eV/atom
Energy/atom
-8.32303
eV/atom
Energy above Hull
0.5112
eV/atom
Uncorrected Energy
-4.8158
eV/atom
Volume/atom
19.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
61.811
GPa
GVRH
49.482
GPa
Young's Modulus E
117.178
GPa
Poisson Ratio ν
0.184
Pugh Ratio K/G
1.249
Vickers Hardness Est.
12.109
GPa
Ductility
Ductile
Anisotropy
0.625
Lame λ
28.823
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.400
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
Ca · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6250
Homogeneous Poisson ν
0.1840
Debye Temperature
539.4
K
Sound Velocity
4,876.8
m/s
Homogeneity
0.1840
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013524
Reference Citation
The crystal structure and related material properties of Ca3N2 were obtained from the Materials Project database (MP-ID: mp-1013524, 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_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60114000
_cell_length_b 4.60114000
_cell_length_c 4.60114000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3N2
_chemical_formula_sum 'Ca3 N2'
_cell_volume 97.40838514
_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 0.50000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
