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CrI2

Traditional Materials TRA

MP-ID: mp-567687 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CrI2
MP-ID
mp-567687
Elements
2
Sites
6
Density
4.3613
g/cm³
Volume
232.87
ų
Cell a
4.4801
Å
Cell b
4.4801
Å
Cell c
14.6575
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
127.67
°
Space Group
Cmc2_1
Point Group
mm2
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
12.08 7.3287 62.7 (0,0,2)
22.11 4.0209 20.6 (1,-1,0)
22.93 3.8777 70.6 (1,-1,1)
24.29 3.6644 61.3 (0,0,4)
25.11 3.5463 11.2 (1,0,0)
25.26 3.5252 91.3 (1,-1,2)
25.85 3.4468 52.5 (1,0,1)
27.95 3.1922 90.8 (1,0,2)
28.75 3.1047 46.3 (1,-1,3)
31.16 2.8700 100.0 (1,0,3)
33.07 2.7084 1.8 (1,-1,4)
35.22 2.5483 22.6 (1,0,4)
37.99 2.3688 6.6 (1,-1,5)
39.90 2.2595 84.8 (1,0,5)
40.67 2.2183 12.4 (2,-1,0)
41.16 2.1933 40.6 (2,-1,1)
42.58 2.1232 16.8 (2,-1,2)
43.34 2.0878 19.7 (1,-1,6)
44.87 2.0199 41.6 (2,-1,3)
45.06 2.0118 24.7 (1,0,6)
45.54 1.9918 7.4 (2,-2,1)
45.94 1.9756 27.8 (1,1,0)
46.86 1.9388 10.5 (2,-2,2)
47.68 1.9075 3.6 (1,1,2)
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Energy Properties

Formation Energy/atom
-0.54892
eV/atom
Energy/atom
-4.78261
eV/atom
Energy above Hull
0.0938
eV/atom
Uncorrected Energy
-4.5299
eV/atom
Volume/atom
38.81
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.9998
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.034350
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
Family
Binary Alloy
Matrix Element
I · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-567687
Reference Citation

The crystal structure and related material properties of CrI2 were obtained from the Materials Project database (MP-ID: mp-567687, 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_CrI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48004715
_cell_length_b   4.48004715
_cell_length_c   14.65747200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   127.66800902
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrI2
_chemical_formula_sum   'Cr2 I4'
_cell_volume   232.86850026
_cell_formula_units_Z   2
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  0.79534700  0.20465300  0.87641400  1.0
  Cr  Cr1  1  0.20465300  0.79534700  0.37641400  1.0
  I  I2  1  0.20890100  0.79109900  0.75659200  1.0
  I  I3  1  0.79109900  0.20890100  0.25659200  1.0
  I  I4  1  0.58680500  0.41319500  0.48799400  1.0
  I  I5  1  0.41319500  0.58680500  0.98799400  1.0
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