Cr3N4
传统材料 TRAMP-ID: mp-1014365 · Space group: Pnma (#62)
Basic Information
Formula
Cr3N4
MP-ID
mp-1014365
Elements
2
Sites
28
Density
5.5420
g/cm³
Volume
254.10
ų
Cell a
2.8225
Å
Cell b
9.3504
Å
Cell c
9.6283
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 13.20 | 6.7078 | 6.3 | (0,1,1) |
| 18.43 | 4.8142 | 2.1 | (0,0,2) |
| 21.12 | 4.2056 | 14.3 | (0,2,1) |
| 26.58 | 3.3539 | 3.8 | (0,2,2) |
| 29.42 | 3.0356 | 13.0 | (0,1,3) |
| 30.14 | 2.9653 | 2.1 | (0,3,1) |
| 33.07 | 2.7085 | 10.8 | (1,0,1) |
| 33.88 | 2.6460 | 3.3 | (0,2,3) |
| 34.27 | 2.6163 | 100.0 | (0,3,2) |
| 34.47 | 2.6016 | 10.9 | (1,1,1) |
| 37.21 | 2.4163 | 52.7 | (1,2,0) |
| 37.36 | 2.4071 | 31.3 | (0,0,4) |
| 38.20 | 2.3563 | 56.2 | (1,1,2) |
| 38.41 | 2.3436 | 2.9 | (1,2,1) |
| 38.51 | 2.3376 | 4.9 | (0,4,0) |
| 38.62 | 2.3311 | 1.8 | (0,1,4) |
| 39.68 | 2.2716 | 13.4 | (0,4,1) |
| 40.34 | 2.2359 | 1.3 | (0,3,3) |
| 42.66 | 2.1195 | 4.4 | (1,0,3) |
| 43.01 | 2.1028 | 13.8 | (0,4,2) |
| 43.80 | 2.0670 | 26.6 | (1,1,3) |
| 44.31 | 2.0444 | 3.6 | (1,3,1) |
| 47.08 | 1.9304 | 9.8 | (1,2,3) |
| 47.38 | 1.9188 | 2.6 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.44777
eV/atom
Energy/atom
-12.12420
eV/atom
Energy above Hull
0.1944
eV/atom
Uncorrected Energy
-9.0928
eV/atom
Volume/atom
9.08
ų
c/a Ratio
3.4113
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.7143
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.073650
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
0.524
Family
Binary Alloy
Matrix Element
N · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014365
Reference Citation
The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014365, 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 2.82246600
_cell_length_b 9.35038600
_cell_length_c 9.62831800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N4
_chemical_formula_sum 'Cr12 N16'
_cell_volume 254.10235158
_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 0.25000000 0.91920300 0.11960800 1.0
Cr Cr1 1 0.25000000 0.41920300 0.38039200 1.0
Cr Cr2 1 0.75000000 0.08079700 0.88039200 1.0
Cr Cr3 1 0.75000000 0.58079700 0.61960800 1.0
Cr Cr4 1 0.25000000 0.90148100 0.59959300 1.0
Cr Cr5 1 0.25000000 0.40148100 0.90040700 1.0
Cr Cr6 1 0.75000000 0.09851900 0.40040700 1.0
Cr Cr7 1 0.75000000 0.59851900 0.09959300 1.0
Cr Cr8 1 0.25000000 0.79703100 0.85956200 1.0
Cr Cr9 1 0.25000000 0.29703100 0.64043800 1.0
Cr Cr10 1 0.75000000 0.20296900 0.14043800 1.0
Cr Cr11 1 0.75000000 0.70296900 0.35956200 1.0
N N12 1 0.25000000 0.73690500 0.20660800 1.0
N N13 1 0.25000000 0.23690500 0.29339200 1.0
N N14 1 0.75000000 0.26309500 0.79339200 1.0
N N15 1 0.75000000 0.76309500 0.70660800 1.0
N N16 1 0.25000000 0.63037300 0.47970900 1.0
N N17 1 0.25000000 0.13037300 0.02029100 1.0
N N18 1 0.75000000 0.36962700 0.52029100 1.0
N N19 1 0.75000000 0.86962700 0.97970900 1.0
N N20 1 0.25000000 0.49319800 0.72688900 1.0
N N21 1 0.25000000 0.99319800 0.77311100 1.0
N N22 1 0.75000000 0.50680200 0.27311100 1.0
N N23 1 0.75000000 0.00680200 0.22688900 1.0
N N24 1 0.25000000 0.10584000 0.53435800 1.0
N N25 1 0.25000000 0.60584000 0.96564200 1.0
N N26 1 0.75000000 0.89416000 0.46564200 1.0
N N27 1 0.75000000 0.39416000 0.03435800 1.0
