Cr3N2
传统材料 TRAMP-ID: mp-1014509 · Space group: P321 (#150)
Basic Information
Formula
Cr3N2
MP-ID
mp-1014509
Elements
2
Sites
5
Density
3.5313
g/cm³
Volume
86.52
ų
Cell a
4.4576
Å
Cell b
4.4576
Å
Cell c
5.0282
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P321
Point Group
32
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.64 | 5.0282 | 100.0 | (0,0,0,1) |
| 29.16 | 3.0620 | 3.2 | (1,0,-1,1) |
| 35.71 | 2.5141 | 10.6 | (0,0,0,2) |
| 40.47 | 2.2288 | 25.2 | (2,-1,-1,0) |
| 44.46 | 2.0376 | 41.4 | (2,-1,-1,1) |
| 54.77 | 1.6761 | 2.9 | (0,0,0,3) |
| 55.06 | 1.6678 | 24.2 | (2,-1,-1,2) |
| 70.27 | 1.3396 | 10.5 | (2,-1,-1,3) |
| 73.61 | 1.2868 | 5.1 | (3,0,-3,0) |
| 75.65 | 1.2571 | 1.4 | (0,0,0,4) |
| 76.40 | 1.2466 | 7.7 | (3,0,-3,1) |
| 84.60 | 1.1455 | 4.3 | (3,0,-3,2) |
| 87.54 | 1.1144 | 2.2 | (4,-2,-2,0) |
| 89.51 | 1.0949 | 4.5 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.55470
eV/atom
Energy/atom
-12.14080
eV/atom
Energy above Hull
1.1541
eV/atom
Uncorrected Energy
-8.4083
eV/atom
Volume/atom
17.30
ų
c/a Ratio
1.1280
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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-1014509
Reference Citation
The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1014509, 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 4.45756206
_cell_length_b 4.45756206
_cell_length_c 5.02818600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000089
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr3 N2'
_cell_volume 86.52403392
_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 0.00000000 0.67736100 0.00000000 1.0
Cr Cr1 1 0.67736100 0.00000000 0.00000000 1.0
Cr Cr2 1 0.32263900 0.32263900 0.00000000 1.0
N N3 1 0.66666700 0.33333300 0.79771500 1.0
N N4 1 0.33333300 0.66666700 0.20228500 1.0
