Cr3N4
传统材料 TRAMP-ID: mp-1014369 · Space group: P31c (#159)
Basic Information
Formula
Cr3N4
MP-ID
mp-1014369
Elements
2
Sites
28
Density
4.0339
g/cm³
Volume
349.10
ų
Cell a
8.1765
Å
Cell b
8.1765
Å
Cell c
6.0296
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P31c
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.50 | 7.0810 | 11.9 | (1,0,-1,0) |
| 19.33 | 4.5908 | 59.1 | (1,0,-1,1) |
| 19.33 | 4.5908 | 29.6 | (1,-1,0,1) |
| 21.74 | 4.0882 | 36.9 | (2,-1,-1,0) |
| 25.15 | 3.5405 | 27.8 | (2,0,-2,0) |
| 29.25 | 3.0531 | 91.0 | (2,0,-2,1) |
| 29.63 | 3.0148 | 3.3 | (0,0,0,2) |
| 32.27 | 2.7739 | 100.0 | (1,0,-1,2) |
| 33.48 | 2.6764 | 63.2 | (3,-1,-2,0) |
| 33.48 | 2.6764 | 31.6 | (3,-2,-1,0) |
| 36.74 | 2.4462 | 75.4 | (3,-1,-2,1) |
| 38.13 | 2.3603 | 1.2 | (3,0,-3,0) |
| 39.25 | 2.2954 | 60.3 | (2,0,-2,2) |
| 41.07 | 2.1979 | 60.5 | (3,0,-3,1) |
| 44.31 | 2.0441 | 5.8 | (4,-2,-2,0) |
| 45.31 | 2.0015 | 3.7 | (3,-1,-2,2) |
| 45.31 | 2.0015 | 1.8 | (3,-2,-1,2) |
| 46.23 | 1.9639 | 2.5 | (3,1,-4,0) |
| 46.23 | 1.9639 | 4.9 | (4,-1,-3,0) |
| 47.00 | 1.9335 | 9.8 | (1,0,-1,3) |
| 48.77 | 1.8674 | 13.6 | (4,-1,-3,1) |
| 48.77 | 1.8674 | 6.8 | (4,-3,-1,1) |
| 52.34 | 1.7479 | 10.3 | (2,0,-2,3) |
| 54.21 | 1.6919 | 5.3 | (2,2,-4,2) |
Energy Properties
Formation Energy/atom
-0.52444
eV/atom
Energy/atom
-12.20087
eV/atom
Energy above Hull
0.1177
eV/atom
Uncorrected Energy
-9.1695
eV/atom
Volume/atom
12.47
ų
c/a Ratio
0.7374
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.1571
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.057740
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.571
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.575
Family
Binary Alloy
Matrix Element
N · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014369
Reference Citation
The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014369, 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_Cr3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17645907
_cell_length_b 8.17645907
_cell_length_c 6.02958000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N4
_chemical_formula_sum 'Cr12 N16'
_cell_volume 349.09872332
_cell_formula_units_Z 4
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 0.56799300 0.08174500 0.79269100 1.0
Cr Cr1 1 0.51375200 0.43200700 0.79269100 1.0
Cr Cr2 1 0.91825500 0.48624800 0.79269100 1.0
Cr Cr3 1 0.43200700 0.51375200 0.29269100 1.0
Cr Cr4 1 0.48624800 0.91825500 0.29269100 1.0
Cr Cr5 1 0.08174500 0.56799300 0.29269100 1.0
Cr Cr6 1 0.08680100 0.25416000 0.02267700 1.0
Cr Cr7 1 0.16735800 0.91319900 0.02267700 1.0
Cr Cr8 1 0.74584000 0.83264200 0.02267700 1.0
Cr Cr9 1 0.91319900 0.16735800 0.52267700 1.0
Cr Cr10 1 0.83264200 0.74584000 0.52267700 1.0
Cr Cr11 1 0.25416000 0.08680100 0.52267700 1.0
N N12 1 0.04508000 0.65293600 0.02461300 1.0
N N13 1 0.60785600 0.95492000 0.02461300 1.0
N N14 1 0.34706400 0.39214400 0.02461300 1.0
N N15 1 0.95492000 0.60785600 0.52461300 1.0
N N16 1 0.39214400 0.34706400 0.52461300 1.0
N N17 1 0.65293600 0.04508000 0.52461300 1.0
N N18 1 0.00230200 0.31542700 0.77205600 1.0
N N19 1 0.31312600 0.99769800 0.77205600 1.0
N N20 1 0.68457300 0.68687400 0.77205600 1.0
N N21 1 0.99769800 0.31312600 0.27205600 1.0
N N22 1 0.68687400 0.68457300 0.27205600 1.0
N N23 1 0.31542700 0.00230200 0.27205600 1.0
N N24 1 0.00000000 0.00000000 0.02027500 1.0
N N25 1 0.00000000 0.00000000 0.52027500 1.0
N N26 1 0.33333300 0.66666700 0.35802300 1.0
N N27 1 0.66666700 0.33333300 0.85802300 1.0
