Navigation

HEAS Data Platform · Materials Science Database

CrN2

Traditional Materials TRA

MP-ID: mp-1096910 · Space group: C222_1 (#20)

Basic Information

Formula
CrN2
MP-ID
mp-1096910
Elements
2
Sites
12
Density
2.5880
g/cm³
Volume
205.34
ų
Cell a
6.3659
Å
Cell b
6.3659
Å
Cell c
5.1041
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
96.89
°
Space Group
C222_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
14.01 6.3199 38.6 (1,0,0)
18.63 4.7638 38.4 (1,-1,0)
21.04 4.2226 93.2 (1,1,0)
22.39 3.9708 95.2 (1,0,1)
25.58 3.4826 100.0 (1,-1,1)
27.41 3.2535 34.7 (1,1,1)
28.24 3.1599 9.8 (2,0,0)
30.06 2.9726 14.6 (2,-1,0)
33.18 2.6997 7.7 (2,1,0)
33.35 2.6867 33.9 (2,0,1)
34.93 2.5687 18.1 (2,-1,1)
37.69 2.3864 15.4 (2,1,1)
37.77 2.3819 6.0 (2,-2,0)
38.03 2.3664 26.4 (1,0,2)
41.34 2.1841 1.3 (1,1,2)
41.85 2.1584 14.4 (2,-2,1)
42.83 2.1113 1.8 (2,2,0)
42.93 2.1066 13.2 (3,0,0)
45.70 1.9854 22.2 (2,0,2)
46.55 1.9510 14.9 (2,2,1)
46.64 1.9473 1.9 (3,0,1)
46.92 1.9363 6.0 (2,-1,2)
47.30 1.9219 10.7 (3,-1,1)
49.13 1.8546 2.4 (2,1,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.10270
eV/atom
Energy/atom
-11.21299
eV/atom
Energy above Hull
0.3968
eV/atom
Uncorrected Energy
-8.5990
eV/atom
Volume/atom
17.11
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
0.0000
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-1096910
Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096910, 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   6.36585823
_cell_length_b   6.36585823
_cell_length_c   5.10404600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.89204583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr4 N8'
_cell_volume   205.34252766
_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  0.03416500  0.34739400  0.13348000  1.0
  Cr  Cr1  1  0.34739400  0.03416500  0.86652000  1.0
  Cr  Cr2  1  0.96583500  0.65260600  0.63348000  1.0
  Cr  Cr3  1  0.65260600  0.96583500  0.36652000  1.0
  N  N4  1  0.08908500  0.52217800  0.39141600  1.0
  N  N5  1  0.52217800  0.08908500  0.60858400  1.0
  N  N6  1  0.91091500  0.47782200  0.89141600  1.0
  N  N7  1  0.47782200  0.91091500  0.10858400  1.0
  N  N8  1  0.86261200  0.13738800  0.25000000  1.0
  N  N9  1  0.13738800  0.86261200  0.75000000  1.0
  N  N10  1  0.74272700  0.74272700  0.50000000  1.0
  N  N11  1  0.25727300  0.25727300  0.00000000  1.0
Get direct link