CaN2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1009657 · Space group: I4/mmm (#139)
Basic Information
Formula
CaN2
MP-ID
mp-1009657
Elements
2
Sites
3
Density
2.9564
g/cm³
Volume
38.25
ų
Cell a
3.5796
Å
Cell b
3.5796
Å
Cell c
3.9135
Å
α Angle
117.22
°
β Angle
117.22
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 29.09 | 3.0700 | 28.6 | (1,0,0) |
| 29.94 | 2.9848 | 41.0 | (0,0,1) |
| 35.47 | 2.5311 | 100.0 | (1,-1,0) |
| 47.07 | 1.9305 | 10.1 | (1,1,0) |
| 47.07 | 1.9305 | 30.4 | (1,-1,1) |
| 51.03 | 1.7898 | 29.1 | (2,0,-1) |
| 52.62 | 1.7392 | 16.0 | (1,0,1) |
| 52.62 | 1.7392 | 16.0 | (1,0,-2) |
| 59.81 | 1.5462 | 4.7 | (2,1,-1) |
| 59.81 | 1.5462 | 4.7 | (2,-1,-1) |
| 60.30 | 1.5350 | 8.7 | (2,0,0) |
| 60.30 | 1.5350 | 8.7 | (2,0,-2) |
| 73.69 | 1.2856 | 1.1 | (1,-1,2) |
| 75.06 | 1.2656 | 7.4 | (2,-2,0) |
| 76.35 | 1.2473 | 4.5 | (2,1,0) |
| 76.35 | 1.2473 | 9.0 | (2,-1,1) |
| 76.35 | 1.2473 | 4.5 | (2,1,-3) |
| 82.43 | 1.1701 | 2.0 | (3,0,-1) |
| 82.85 | 1.1652 | 1.6 | (2,2,-1) |
| 82.85 | 1.1652 | 3.2 | (2,-2,1) |
| 82.85 | 1.1652 | 1.6 | (2,2,-3) |
| 85.79 | 1.1326 | 5.0 | (1,0,2) |
| 85.79 | 1.1326 | 5.0 | (1,0,-3) |
| 85.85 | 1.1320 | 10.1 | (3,-1,-1) |
Energy Properties
Formation Energy/atom
-0.63927
eV/atom
Energy/atom
-9.07120
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.0712
eV/atom
Volume/atom
12.75
ų
c/a Ratio
1.0933
Electronic Properties
Metallic
Metal
Band Gap
0
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
82.688
GPa
GVRH
39.226
GPa
Young's Modulus E
101.610
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.108
Vickers Hardness Est.
4.151
GPa
Ductility
Brittle
Anisotropy
2.970
Lame λ
56.537
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
N · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9700
Homogeneous Poisson ν
0.2950
Debye Temperature
518.1
K
Sound Velocity
4,066.2
m/s
Homogeneity
0.2950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009657
Reference Citation
The crystal structure and related material properties of CaN2 were obtained from the Materials Project database (MP-ID: mp-1009657, 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_CaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57957274
_cell_length_b 3.57957274
_cell_length_c 3.91352942
_cell_angle_alpha 117.21513941
_cell_angle_beta 117.21513941
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaN2
_chemical_formula_sum 'Ca1 N2'
_cell_volume 38.24529174
_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
N N1 1 0.60492386 0.60492386 0.20984573 1.0
N N2 1 0.39507614 0.39507614 0.79015427 1.0
