Cr3N2
传统材料 TRAMP-ID: mp-1014454 · Space group: P-3m1 (#164)
Basic Information
Formula
Cr3N2
MP-ID
mp-1014454
Elements
2
Sites
5
Density
6.2058
g/cm³
Volume
49.23
ų
Cell a
3.1437
Å
Cell b
3.1437
Å
Cell c
5.7527
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
No
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.09 | 2.8764 | 1.3 | (0,0,0,2) |
| 36.51 | 2.4608 | 100.0 | (1,0,-1,1) |
| 45.90 | 1.9773 | 48.8 | (1,0,-1,2) |
| 45.90 | 1.9773 | 24.4 | (1,-1,0,2) |
| 47.41 | 1.9176 | 19.8 | (0,0,0,3) |
| 58.74 | 1.5718 | 12.2 | (1,1,-2,0) |
| 58.74 | 1.5718 | 24.5 | (2,-1,-1,0) |
| 58.91 | 1.5677 | 1.7 | (1,0,-1,3) |
| 71.18 | 1.3247 | 8.0 | (2,0,-2,1) |
| 71.18 | 1.3247 | 4.0 | (2,-2,0,1) |
| 74.64 | 1.2717 | 7.1 | (1,0,-1,4) |
| 74.64 | 1.2717 | 3.6 | (1,-1,0,4) |
| 77.59 | 1.2304 | 8.4 | (2,0,-2,2) |
| 77.59 | 1.2304 | 4.2 | (2,-2,0,2) |
| 78.72 | 1.2156 | 22.2 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.28398
eV/atom
Energy/atom
-12.97949
eV/atom
Energy above Hull
0.3154
eV/atom
Uncorrected Energy
-9.2469
eV/atom
Volume/atom
9.85
ų
c/a Ratio
1.8300
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2001
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.044680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.677
Family
Binary Alloy
Matrix Element
Cr · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014454
Reference Citation
The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1014454, 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_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14364574
_cell_length_b 3.14364574
_cell_length_c 5.75272400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr3 N2'
_cell_volume 49.23471097
_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
Cr Cr0 1 0.66666700 0.33333300 0.33821700 1.0
Cr Cr1 1 0.33333300 0.66666700 0.66178300 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.66666700 0.33333300 0.74451800 1.0
N N4 1 0.33333300 0.66666700 0.25548200 1.0
