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CrN2

Traditional Materials TRA

MP-ID: mp-1096928 · Space group: P1 (#1)

Basic Information

Formula
CrN2
MP-ID
mp-1096928
Elements
2
Sites
9
Density
2.5727
g/cm³
Volume
154.92
ų
Cell a
5.4500
Å
Cell b
5.4692
Å
Cell c
5.9934
Å
α Angle
88.36
°
β Angle
89.13
°
γ Angle
60.18
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.71 4.7435 39.1 (0,1,0)
18.77 4.7283 39.6 (1,0,0)
18.79 4.7224 37.7 (1,1,0)
23.64 3.7638 97.5 (0,1,1)
23.69 3.7551 79.0 (1,1,1)
23.96 3.7134 98.1 (1,0,1)
23.99 3.7098 82.7 (1,0,-1)
24.21 3.6756 85.5 (0,1,-1)
24.29 3.6640 100.0 (1,1,-1)
32.72 2.7369 7.5 (1,-1,0)
32.76 2.7334 7.4 (1,2,0)
32.87 2.7247 7.7 (2,1,0)
35.04 2.5611 9.1 (0,1,2)
35.07 2.5589 14.0 (1,1,2)
35.46 2.5315 7.5 (1,0,2)
35.49 2.5293 12.3 (1,0,-2)
35.71 2.5142 10.2 (1,2,1)
35.84 2.5053 10.4 (0,1,-2)
35.89 2.5022 7.4 (1,-1,-1)
35.91 2.5011 5.6 (1,1,-2)
36.00 2.4945 9.1 (2,1,1)
36.27 2.4768 5.0 (1,-1,1)
36.43 2.4662 4.3 (2,1,-1)
36.52 2.4603 3.4 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.12681
eV/atom
Energy/atom
-11.23709
eV/atom
Energy above Hull
0.3727
eV/atom
Uncorrected Energy
-8.6231
eV/atom
Volume/atom
17.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

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
0.503
Family
Binary Alloy
Matrix Element
N · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096928
Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096928, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45003400
_cell_length_b   5.46915176
_cell_length_c   5.99335026
_cell_angle_alpha   88.35821870
_cell_angle_beta   89.13454833
_cell_angle_gamma   60.17783241
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr3 N6'
_cell_volume   154.92317784
_cell_formula_units_Z   3
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  0.28802000  0.28763300  0.33895300  1.0
  Cr  Cr1  1  0.27434200  0.77763000  0.67217600  1.0
  Cr  Cr2  1  0.79817100  0.28849600  0.00660600  1.0
  N  N3  1  0.02327200  0.37243600  0.15544200  1.0
  N  N4  1  0.58497200  0.22463700  0.19978400  1.0
  N  N5  1  0.19447200  0.56580100  0.52306100  1.0
  N  N6  1  0.58037700  0.55815700  0.83802300  1.0
  N  N7  1  0.99997300  0.99707200  0.85288100  1.0
  N  N8  1  0.34040200  0.98313800  0.49707500  1.0
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